(Z)-3-(3-bromophenyl)-1-(4-methylcyclohexa-1,5-dien-1-yl)prop-1-en-1-amine;phenylmethanamine

C23H27BrN2 — CID 143099593

IUPAC(Z)-3-(3-bromophenyl)-1-(4-methylcyclohexa-1,5-dien-1-yl)prop-1-en-1-amine;phenylmethanamine
SMILESCC1C=CC(/C(N)=C/Cc2cccc(Br)c2)=CC1.NCc1ccccc1
InChIInChI=1S/C16H18BrN.C7H9N/c1-12-5-8-14(9-6-12)16(18)10-7-13-3-2-4-15(17)11-13;8-6-7-4-2-1-3-5-7/h2-5,8-12H,6-7,18H2,1H3;1-5H,6,8H2/b16-10-;
InChIKeyVUMJHFGYQOOBFL-HYMQDMCPSA-N
MW411.39 g/mol
LogP5.50
Rot. Bonds4

About (Z)-3-(3-bromophenyl)-1-(4-methylcyclohexa-1,5-dien-1-yl)prop-1-en-1-amine;phenylmethanamine

(Z)-3-(3-bromophenyl)-1-(4-methylcyclohexa-1,5-dien-1-yl)prop-1-en-1-amine;phenylmethanamine (PubChem CID 143099593) has the molecular formula C23H27BrN2 and a molecular weight of 411.39 g/mol. Its IUPAC name is (Z)-3-(3-bromophenyl)-1-(4-methylcyclohexa-1,5-dien-1-yl)prop-1-en-1-amine;phenylmethanamine.

Molecular Properties

Compound Name(Z)-3-(3-bromophenyl)-1-(4-methylcyclohexa-1,5-dien-1-yl)prop-1-en-1-amine;phenylmethanamine
PubChem CID143099593
Molecular FormulaC23H27BrN2
Molecular Weight411.39 g/mol
Exact Mass410.14
IUPAC Name(Z)-3-(3-bromophenyl)-1-(4-methylcyclohexa-1,5-dien-1-yl)prop-1-en-1-amine;phenylmethanamine
SMILESCC1C=CC(/C(N)=C/Cc2cccc(Br)c2)=CC1.NCc1ccccc1
InChIInChI=1S/C16H18BrN.C7H9N/c1-12-5-8-14(9-6-12)16(18)10-7-13-3-2-4-15(17)11-13;8-6-7-4-2-1-3-5-7/h2-5,8-12H,6-7,18H2,1H3;1-5H,6,8H2/b16-10-;
InChIKeyVUMJHFGYQOOBFL-HYMQDMCPSA-N
XLogP5.50
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(Z)-3-(3-bromophenyl)-1-phenylprop-1-en-1-amine;phenylmethanamine
CID 143099574
(3-bromophenyl)methanamine;hydroiodide
CID 175169219
magnesium;(3-bromophenyl)methanamine;dibromide
CID 174355920
1-[(3-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide
CID 54989482
(2S)-4-(3-bromophenyl)butan-2-amine
CID 93264333
5-(3-bromophenyl)pent-3-en-1-amine
CID 79591544
2-(3-bromophenyl)-N'-methylethanimidamide
CID 63181979
phenylmethanamine
CID 19864074
phenylmethanamine;tetramethylazanium;hydroxide
CID 174471017
(3R,6S)-1-[2-(3-bromophenyl)acetyl]-6-methylpiperidine-3-carboxamide
CID 95313879
[3-[(3-bromophenyl)methoxymethyl]phenyl]methanamine
CID 82827520
ethane;phenylmethanamine;vanadium
CID 158602574

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromophenyl)-1-(4-methylcyclohexa-1,5-dien-1-yl)prop-1-en-1-amine;phenylmethanamine?
The IUPAC name of (Z)-3-(3-bromophenyl)-1-(4-methylcyclohexa-1,5-dien-1-yl)prop-1-en-1-amine;phenylmethanamine (CID 143099593) is (Z)-3-(3-bromophenyl)-1-(4-methylcyclohexa-1,5-dien-1-yl)prop-1-en-1-amine;phenylmethanamine.
What is the SMILES notation for (Z)-3-(3-bromophenyl)-1-(4-methylcyclohexa-1,5-dien-1-yl)prop-1-en-1-amine;phenylmethanamine?
The canonical SMILES for (Z)-3-(3-bromophenyl)-1-(4-methylcyclohexa-1,5-dien-1-yl)prop-1-en-1-amine;phenylmethanamine is CC1C=CC(/C(N)=C/Cc2cccc(Br)c2)=CC1.NCc1ccccc1.
What is the InChIKey of (Z)-3-(3-bromophenyl)-1-(4-methylcyclohexa-1,5-dien-1-yl)prop-1-en-1-amine;phenylmethanamine?
The InChIKey is VUMJHFGYQOOBFL-HYMQDMCPSA-N. The full InChI is InChI=1S/C16H18BrN.C7H9N/c1-12-5-8-14(9-6-12)16(18)10-7-13-3-2-4-15(17)11-13;8-6-7-4-2-1-3-5-7/h2-5,8-12H,6-7,18H2,1H3;1-5H,6,8H2/b16-10-;.
What are the key properties of (Z)-3-(3-bromophenyl)-1-(4-methylcyclohexa-1,5-dien-1-yl)prop-1-en-1-amine;phenylmethanamine?
(Z)-3-(3-bromophenyl)-1-(4-methylcyclohexa-1,5-dien-1-yl)prop-1-en-1-amine;phenylmethanamine has a molecular weight of 411.39 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromophenyl)-1-(4-methylcyclohexa-1,5-dien-1-yl)prop-1-en-1-amine;phenylmethanamine is sourced from PubChem (CID 143099593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).