(E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride

C22H27BrClN — CID 127045120

IUPAC(E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
SMILESCN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIInChI=1S/C22H26BrN.ClH/c1-24(15-5-6-18-10-13-22(23)14-11-18)17-19-9-12-20-7-3-2-4-8-21(20)16-19;/h5-6,9-14,16H,2-4,7-8,15,17H2,1H3;1H/b6-5+;
InChIKeyQPJHDYDKEHLCGZ-IPZCTEOASA-N
MW420.82 g/mol
LogP6.28
Rot. Bonds5

About (E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride

(E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride (PubChem CID 127045120) has the molecular formula C22H27BrClN and a molecular weight of 420.82 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
PubChem CID127045120
Molecular FormulaC22H27BrClN
Molecular Weight420.82 g/mol
Exact Mass419.10
IUPAC Name(E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
SMILESCN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCCC2.Cl
InChIInChI=1S/C22H26BrN.ClH/c1-24(15-5-6-18-10-13-22(23)14-11-18)17-19-9-12-20-7-3-2-4-8-21(20)16-19;/h5-6,9-14,16H,2-4,7-8,15,17H2,1H3;1H/b6-5+;
InChIKeyQPJHDYDKEHLCGZ-IPZCTEOASA-N
XLogP6.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride (CID 127045120) is (E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride is CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCCC2.Cl.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride?
The InChIKey is QPJHDYDKEHLCGZ-IPZCTEOASA-N. The full InChI is InChI=1S/C22H26BrN.ClH/c1-24(15-5-6-18-10-13-22(23)14-11-18)17-19-9-12-20-7-3-2-4-8-21(20)16-19;/h5-6,9-14,16H,2-4,7-8,15,17H2,1H3;1H/b6-5+;.
What are the key properties of (E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride?
(E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride has a molecular weight of 420.82 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 127045120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).