(2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride

C38H51BrCl2N4O7 — CID 6449898

IUPAC(2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride
SMILESCN(C)CCCc1ccccn1.CNC[C@H](O)c1cccc(O)c1.C[C@@H](N)C(O)c1ccccc1.Cl.Cl.O=C(O)/C=C/C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C10H7BrO4.C10H16N2.C9H13NO2.C9H13NO.2ClH/c11-7-1-3-8(4-2-7)15-10(14)6-5-9(12)13;1-12(2)9-5-7-10-6-3-4-8-11-10;1-10-6-9(12)7-3-2-4-8(11)5-7;1-7(10)9(11)8-5-3-2-4-6-8;;/h1-6H,(H,12,13);3-4,6,8H,5,7,9H2,1-2H3;2-5,9-12H,6H2,1H3;2-7,9,11H,10H2,1H3;2*1H/b6-5+;;;;;/t;;9-;7-,9?;;/m..01../s1
InChIKeyAALUXDNCEJEVQP-ATCNMQHSSA-N
MW826.66 g/mol
LogP6.13
Rot. Bonds12

About (2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride

(2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride (PubChem CID 6449898) has the molecular formula C38H51BrCl2N4O7 and a molecular weight of 826.66 g/mol. Its IUPAC name is (2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride
PubChem CID6449898
Molecular FormulaC38H51BrCl2N4O7
Molecular Weight826.66 g/mol
Exact Mass824.23
IUPAC Name(2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride
SMILESCN(C)CCCc1ccccn1.CNC[C@H](O)c1cccc(O)c1.C[C@@H](N)C(O)c1ccccc1.Cl.Cl.O=C(O)/C=C/C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C10H7BrO4.C10H16N2.C9H13NO2.C9H13NO.2ClH/c11-7-1-3-8(4-2-7)15-10(14)6-5-9(12)13;1-12(2)9-5-7-10-6-3-4-8-11-10;1-10-6-9(12)7-3-2-4-8(11)5-7;1-7(10)9(11)8-5-3-2-4-6-8;;/h1-6H,(H,12,13);3-4,6,8H,5,7,9H2,1-2H3;2-5,9-12H,6H2,1H3;2-7,9,11H,10H2,1H3;2*1H/b6-5+;;;;;/t;;9-;7-,9?;;/m..01../s1
InChIKeyAALUXDNCEJEVQP-ATCNMQHSSA-N
XLogP6.13
TPSA178.47 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.66
LogP ≤ 56.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride with MolForge

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Related Compounds

3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol
CID 137321963
(Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol
CID 68717826
3-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol;hydrochloride
CID 16745125
(1R,2S)-2-amino-1-phenylpropan-1-ol;(Z)-but-2-enedioic acid
CID 76960503
2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine
CID 11445705
2-acetyloxybenzoic acid;(1S,2R)-2-amino-1-phenylpropan-1-ol;(E)-but-2-enedioic acid;3-[6-(4-chlorophenyl)-2-pyridinyl]-N,N-dimethylpropan-1-amine;1,3,7-trimethylpurine-2,6-dione;hydrochloride
CID 6449953
(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
CID 6433334
(3R)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
CID 52949763
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid
CID 24847936
2-(4-bromophenoxy)-N-(2-pyridin-2-ylethyl)propanamide
CID 51164070
2-benzylpyridine;(Z)-but-2-enedioic acid
CID 5356234
1-(methylamino)-3-[methyl(2-pyridin-2-ylethyl)amino]propan-2-ol
CID 43187938

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride?
The IUPAC name of (2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride (CID 6449898) is (2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride?
The canonical SMILES for (2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride is CN(C)CCCc1ccccn1.CNC[C@H](O)c1cccc(O)c1.C[C@@H](N)C(O)c1ccccc1.Cl.Cl.O=C(O)/C=C/C(=O)Oc1ccc(Br)cc1.
What is the InChIKey of (2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride?
The InChIKey is AALUXDNCEJEVQP-ATCNMQHSSA-N. The full InChI is InChI=1S/C10H7BrO4.C10H16N2.C9H13NO2.C9H13NO.2ClH/c11-7-1-3-8(4-2-7)15-10(14)6-5-9(12)13;1-12(2)9-5-7-10-6-3-4-8-11-10;1-10-6-9(12)7-3-2-4-8(11)5-7;1-7(10)9(11)8-5-3-2-4-6-8;;/h1-6H,(H,12,13);3-4,6,8H,5,7,9H2,1-2H3;2-5,9-12H,6H2,1H3;2-7,9,11H,10H2,1H3;2*1H/b6-5+;;;;;/t;;9-;7-,9?;;/m..01../s1.
What are the key properties of (2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride?
(2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride has a molecular weight of 826.66 g/mol, XLogP of 6.13, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-phenylpropan-1-ol;(E)-4-(4-bromophenoxy)-4-oxobut-2-enoic acid;N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;dihydrochloride is sourced from PubChem (CID 6449898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).