1-(3-bromophenyl)-4-methylpentane-1,4-diamine

C12H19BrN2 — CID 116934811

IUPAC1-(3-bromophenyl)-4-methylpentane-1,4-diamine
SMILESCC(C)(N)CCC(N)c1cccc(Br)c1
InChIInChI=1S/C12H19BrN2/c1-12(2,15)7-6-11(14)9-4-3-5-10(13)8-9/h3-5,8,11H,6-7,14-15H2,1-2H3
InChIKeyWCXTZIFNXFXOST-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.97
Rot. Bonds4

About 1-(3-bromophenyl)-4-methylpentane-1,4-diamine

1-(3-bromophenyl)-4-methylpentane-1,4-diamine (PubChem CID 116934811) has the molecular formula C12H19BrN2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-methylpentane-1,4-diamine.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-methylpentane-1,4-diamine
PubChem CID116934811
Molecular FormulaC12H19BrN2
Molecular Weight271.20 g/mol
Exact Mass270.07
IUPAC Name1-(3-bromophenyl)-4-methylpentane-1,4-diamine
SMILESCC(C)(N)CCC(N)c1cccc(Br)c1
InChIInChI=1S/C12H19BrN2/c1-12(2,15)7-6-11(14)9-4-3-5-10(13)8-9/h3-5,8,11H,6-7,14-15H2,1-2H3
InChIKeyWCXTZIFNXFXOST-UHFFFAOYSA-N
XLogP2.97
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)-1-N,4-dimethylpentane-1,4-diamine
CID 116950243
1-(3-bromophenyl)hexan-1-amine
CID 62602572
1-(3-bromophenyl)heptan-1-amine
CID 62602381
1-(3-bromophenyl)tridecan-1-amine
CID 63412351
1-(3-bromophenyl)-2,2-dimethylbutane-1,4-diamine
CID 116934538
1-(3-bromophenyl)-N'-ethyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 62618210
1-(3-bromophenyl)-N'-methyl-N'-(4-methylpentan-2-yl)propane-1,3-diamine
CID 55099568
(1S)-1-(3-bromophenyl)but-3-en-1-amine
CID 50999165
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine
CID 116934734
1-(3-fluorophenyl)-4-methoxy-4-methylpentan-1-amine
CID 103031125
1-(3-bromophenyl)ethanamine;ethane
CID 142874111
1-(3-bromophenyl)-3-(3,4-dimethoxypyrrolidin-1-yl)propan-1-amine
CID 103539140

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-methylpentane-1,4-diamine?
The IUPAC name of 1-(3-bromophenyl)-4-methylpentane-1,4-diamine (CID 116934811) is 1-(3-bromophenyl)-4-methylpentane-1,4-diamine.
What is the SMILES notation for 1-(3-bromophenyl)-4-methylpentane-1,4-diamine?
The canonical SMILES for 1-(3-bromophenyl)-4-methylpentane-1,4-diamine is CC(C)(N)CCC(N)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-4-methylpentane-1,4-diamine?
The InChIKey is WCXTZIFNXFXOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2/c1-12(2,15)7-6-11(14)9-4-3-5-10(13)8-9/h3-5,8,11H,6-7,14-15H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-4-methylpentane-1,4-diamine?
1-(3-bromophenyl)-4-methylpentane-1,4-diamine has a molecular weight of 271.20 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-methylpentane-1,4-diamine is sourced from PubChem (CID 116934811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).