(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid

C20H23BrN2O4 — CID 6433334

IUPAC(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
SMILESCN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1
InChIKeySRGKFVAASLQVBO-DASCVMRKSA-N
MW435.32 g/mol
LogP3.64
Rot. Bonds7

About (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid

(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid (PubChem CID 6433334) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
PubChem CID6433334
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Name(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
SMILESCN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1
InChIKeySRGKFVAASLQVBO-DASCVMRKSA-N
XLogP3.64
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
CID 52949763
(3R)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
CID 6328079
4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid
CID 133052756
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
CID 56841616
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
ethyl 4-[3-(dimethylamino)-1-pyridin-2-ylpropyl]benzoate
CID 10222746
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol
CID 137321963
calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 69305247
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid
CID 69128691
4-(4-chlorophenyl)-N,N-dimethyl-4-pyridin-2-ylbutan-1-amine
CID 90681228
[6-[1-(4-bromophenyl)-3-(dimethylamino)propyl]-2-pyridinyl] prop-2-enoate
CID 70455535
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3,5-dinitrobenzoic acid
CID 169436384

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid?
The IUPAC name of (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid (CID 6433334) is (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid.
What is the SMILES notation for (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid?
The canonical SMILES for (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid is CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid?
The InChIKey is SRGKFVAASLQVBO-DASCVMRKSA-N. The full InChI is InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1.
What are the key properties of (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid?
(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid has a molecular weight of 435.32 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 6433334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).