(Z)-3-(6-bromo-2-pyridinyl)-N,N-dimethyl-3-(4-methylphenyl)prop-2-en-1-amine

C17H19BrN2 — CID 13191801

IUPAC(Z)-3-(6-bromo-2-pyridinyl)-N,N-dimethyl-3-(4-methylphenyl)prop-2-en-1-amine
SMILESCc1ccc(/C(=C/CN(C)C)c2cccc(Br)n2)cc1
InChIInChI=1S/C17H19BrN2/c1-13-7-9-14(10-8-13)15(11-12-20(2)3)16-5-4-6-17(18)19-16/h4-11H,12H2,1-3H3/b15-11-
InChIKeyFBBALDVHWWPEPW-PTNGSMBKSA-N
MW331.26 g/mol
LogP4.15
Rot. Bonds4

About (Z)-3-(6-bromo-2-pyridinyl)-N,N-dimethyl-3-(4-methylphenyl)prop-2-en-1-amine

(Z)-3-(6-bromo-2-pyridinyl)-N,N-dimethyl-3-(4-methylphenyl)prop-2-en-1-amine (PubChem CID 13191801) has the molecular formula C17H19BrN2 and a molecular weight of 331.26 g/mol. Its IUPAC name is (Z)-3-(6-bromo-2-pyridinyl)-N,N-dimethyl-3-(4-methylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-(6-bromo-2-pyridinyl)-N,N-dimethyl-3-(4-methylphenyl)prop-2-en-1-amine
PubChem CID13191801
Molecular FormulaC17H19BrN2
Molecular Weight331.26 g/mol
Exact Mass330.07
IUPAC Name(Z)-3-(6-bromo-2-pyridinyl)-N,N-dimethyl-3-(4-methylphenyl)prop-2-en-1-amine
SMILESCc1ccc(/C(=C/CN(C)C)c2cccc(Br)n2)cc1
InChIInChI=1S/C17H19BrN2/c1-13-7-9-14(10-8-13)15(11-12-20(2)3)16-5-4-6-17(18)19-16/h4-11H,12H2,1-3H3/b15-11-
InChIKeyFBBALDVHWWPEPW-PTNGSMBKSA-N
XLogP4.15
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(6-bromo-2-pyridinyl)-N,N-dimethyl-3-(4-methylphenyl)prop-2-en-1-amine?
The IUPAC name of (Z)-3-(6-bromo-2-pyridinyl)-N,N-dimethyl-3-(4-methylphenyl)prop-2-en-1-amine (CID 13191801) is (Z)-3-(6-bromo-2-pyridinyl)-N,N-dimethyl-3-(4-methylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (Z)-3-(6-bromo-2-pyridinyl)-N,N-dimethyl-3-(4-methylphenyl)prop-2-en-1-amine?
The canonical SMILES for (Z)-3-(6-bromo-2-pyridinyl)-N,N-dimethyl-3-(4-methylphenyl)prop-2-en-1-amine is Cc1ccc(/C(=C/CN(C)C)c2cccc(Br)n2)cc1.
What is the InChIKey of (Z)-3-(6-bromo-2-pyridinyl)-N,N-dimethyl-3-(4-methylphenyl)prop-2-en-1-amine?
The InChIKey is FBBALDVHWWPEPW-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H19BrN2/c1-13-7-9-14(10-8-13)15(11-12-20(2)3)16-5-4-6-17(18)19-16/h4-11H,12H2,1-3H3/b15-11-.
What are the key properties of (Z)-3-(6-bromo-2-pyridinyl)-N,N-dimethyl-3-(4-methylphenyl)prop-2-en-1-amine?
(Z)-3-(6-bromo-2-pyridinyl)-N,N-dimethyl-3-(4-methylphenyl)prop-2-en-1-amine has a molecular weight of 331.26 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(6-bromo-2-pyridinyl)-N,N-dimethyl-3-(4-methylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 13191801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).