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

C22H26BrN — CID 102593977

IUPAC(E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine
SMILESCN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCCC2
InChIInChI=1S/C22H26BrN/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/b6-5+
InChIKeyKEXNGXPDGLGXKG-AATRIKPKSA-N
MW384.36 g/mol
LogP5.86
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

(E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine (PubChem CID 102593977) has the molecular formula C22H26BrN and a molecular weight of 384.36 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.

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
PubChem CID102593977
Molecular FormulaC22H26BrN
Molecular Weight384.36 g/mol
Exact Mass383.12
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
SMILESCN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCCC2
InChIInChI=1S/C22H26BrN/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/b6-5+
InChIKeyKEXNGXPDGLGXKG-AATRIKPKSA-N
XLogP5.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.36
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3-Bromo-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-piperidine
CID 23343659
(E)-3-(4-bromophenyl)-N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 127044325
(2E,4E)-N-methyl-5-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)penta-2,4-dien-1-amine;hydrochloride
CID 127044646
(E)-N-methyl-3-phenyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 127044973
(E)-N-methyl-3-(4-methylphenyl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 127045118
(E)-3-(4-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 127045119
(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
(E)-3-(2-fluorophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 127045126
(E)-N-methyl-3-(3-methylphenyl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine;hydrochloride
CID 127045127
N-(4-bromobenzyl)-N-[2-(2-methylphenyl)ethyl]amine
CID 1825357
(1S)-11-[(4-bromophenyl)methyl]-11-azatricyclo[7.4.1.05,14]tetradeca-2,5(14),6,8-tetraene
CID 44142225
N-[(4-bromophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 53231145

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?
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 (CID 102593977) is (E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine.
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?
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 is CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCCC2.
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?
The InChIKey is KEXNGXPDGLGXKG-AATRIKPKSA-N. The full InChI is InChI=1S/C22H26BrN/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/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?
(E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine has a molecular weight of 384.36 g/mol, XLogP of 5.86, 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 is sourced from PubChem (CID 102593977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).