3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine

C12H19BrN2 — CID 115134766

IUPAC3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCC(C)(CCN)NCc1cccc(Br)c1
InChIInChI=1S/C12H19BrN2/c1-12(2,6-7-14)15-9-10-4-3-5-11(13)8-10/h3-5,8,15H,6-7,9,14H2,1-2H3
InChIKeyFDCCZZKFJDCNOC-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.67
Rot. Bonds5

About 3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine

3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine (PubChem CID 115134766) has the molecular formula C12H19BrN2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine
PubChem CID115134766
Molecular FormulaC12H19BrN2
Molecular Weight271.20 g/mol
Exact Mass270.07
IUPAC Name3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCC(C)(CCN)NCc1cccc(Br)c1
InChIInChI=1S/C12H19BrN2/c1-12(2,6-7-14)15-9-10-4-3-5-11(13)8-10/h3-5,8,15H,6-7,9,14H2,1-2H3
InChIKeyFDCCZZKFJDCNOC-UHFFFAOYSA-N
XLogP2.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methylamino]-2-methylpropan-1-ol
CID 4715466
N-[(3-bromophenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17331375
N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine
CID 103033220
(2R)-2-[(3-bromophenyl)methylamino]-2-methylbutanamide
CID 97341035
4-(3-bromophenyl)-2,2-dimethylbutan-1-amine
CID 83549630
3-methyl-3-N-[(4-phenylphenyl)methyl]butane-1,3-diamine
CID 115134703
2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
CID 67025353
N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 66349679
1-bromo-3-(3,3-dimethylbutyl)benzene
CID 58974913
N'-[(3-bromophenyl)methyl]-3-ethylpentane-1,5-diamine
CID 144675308
4-amino-N-[(3-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 114285595
1-(3-bromophenyl)-2,2-dimethylbutane-1,4-diamine
CID 116934538

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine?
The IUPAC name of 3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine (CID 115134766) is 3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine is CC(C)(CCN)NCc1cccc(Br)c1.
What is the InChIKey of 3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine?
The InChIKey is FDCCZZKFJDCNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2/c1-12(2,6-7-14)15-9-10-4-3-5-11(13)8-10/h3-5,8,15H,6-7,9,14H2,1-2H3.
What are the key properties of 3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine?
3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine has a molecular weight of 271.20 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115134766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).