[6-[1-(4-bromophenyl)-3-(dimethylamino)propyl]-2-pyridinyl] prop-2-enoate

C19H21BrN2O2 — CID 70455535

IUPAC[6-[1-(4-bromophenyl)-3-(dimethylamino)propyl]-2-pyridinyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(C(CCN(C)C)c2ccc(Br)cc2)n1
InChIInChI=1S/C19H21BrN2O2/c1-4-19(23)24-18-7-5-6-17(21-18)16(12-13-22(2)3)14-8-10-15(20)11-9-14/h4-11,16H,1,12-13H2,2-3H3
InChIKeyGKDUTJDKJXIONG-UHFFFAOYSA-N
MW389.29 g/mol
LogP4.02
Rot. Bonds7

About [6-[1-(4-bromophenyl)-3-(dimethylamino)propyl]-2-pyridinyl] prop-2-enoate

[6-[1-(4-bromophenyl)-3-(dimethylamino)propyl]-2-pyridinyl] prop-2-enoate (PubChem CID 70455535) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is [6-[1-(4-bromophenyl)-3-(dimethylamino)propyl]-2-pyridinyl] prop-2-enoate.

Molecular Properties

Compound Name[6-[1-(4-bromophenyl)-3-(dimethylamino)propyl]-2-pyridinyl] prop-2-enoate
PubChem CID70455535
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Name[6-[1-(4-bromophenyl)-3-(dimethylamino)propyl]-2-pyridinyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(C(CCN(C)C)c2ccc(Br)cc2)n1
InChIInChI=1S/C19H21BrN2O2/c1-4-19(23)24-18-7-5-6-17(21-18)16(12-13-22(2)3)14-8-10-15(20)11-9-14/h4-11,16H,1,12-13H2,2-3H3
InChIKeyGKDUTJDKJXIONG-UHFFFAOYSA-N
XLogP4.02
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(3R)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
CID 6328079
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;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol
CID 137321963
ethyl 4-[3-(dimethylamino)-1-pyridin-2-ylpropyl]benzoate
CID 10222746
calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 69305247
2-(dimethylamino)ethyl prop-2-enoate;phenylmethanamine;hydrochloride
CID 174580927
1-(4-bromophenyl)but-3-enyl propanoate
CID 101494371
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
(2,6-dibromophenyl) prop-2-enoate
CID 91415970
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid
CID 69128691

Frequently Asked Questions

What is the IUPAC name of [6-[1-(4-bromophenyl)-3-(dimethylamino)propyl]-2-pyridinyl] prop-2-enoate?
The IUPAC name of [6-[1-(4-bromophenyl)-3-(dimethylamino)propyl]-2-pyridinyl] prop-2-enoate (CID 70455535) is [6-[1-(4-bromophenyl)-3-(dimethylamino)propyl]-2-pyridinyl] prop-2-enoate.
What is the SMILES notation for [6-[1-(4-bromophenyl)-3-(dimethylamino)propyl]-2-pyridinyl] prop-2-enoate?
The canonical SMILES for [6-[1-(4-bromophenyl)-3-(dimethylamino)propyl]-2-pyridinyl] prop-2-enoate is C=CC(=O)Oc1cccc(C(CCN(C)C)c2ccc(Br)cc2)n1.
What is the InChIKey of [6-[1-(4-bromophenyl)-3-(dimethylamino)propyl]-2-pyridinyl] prop-2-enoate?
The InChIKey is GKDUTJDKJXIONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c1-4-19(23)24-18-7-5-6-17(21-18)16(12-13-22(2)3)14-8-10-15(20)11-9-14/h4-11,16H,1,12-13H2,2-3H3.
What are the key properties of [6-[1-(4-bromophenyl)-3-(dimethylamino)propyl]-2-pyridinyl] prop-2-enoate?
[6-[1-(4-bromophenyl)-3-(dimethylamino)propyl]-2-pyridinyl] prop-2-enoate has a molecular weight of 389.29 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-(4-bromophenyl)-3-(dimethylamino)propyl]-2-pyridinyl] prop-2-enoate is sourced from PubChem (CID 70455535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).