2-N-(3-bromo-5-methylphenyl)-3,5-dimethylhexane-1,2-diamine

C15H25BrN2 — CID 114200874

IUPAC2-N-(3-bromo-5-methylphenyl)-3,5-dimethylhexane-1,2-diamine
SMILESCc1cc(Br)cc(NC(CN)C(C)CC(C)C)c1
InChIInChI=1S/C15H25BrN2/c1-10(2)5-12(4)15(9-17)18-14-7-11(3)6-13(16)8-14/h6-8,10,12,15,18H,5,9,17H2,1-4H3
InChIKeyKCIMYECUCNVURR-UHFFFAOYSA-N
MW313.28 g/mol
LogP4.18
Rot. Bonds6

About 2-N-(3-bromo-5-methylphenyl)-3,5-dimethylhexane-1,2-diamine

2-N-(3-bromo-5-methylphenyl)-3,5-dimethylhexane-1,2-diamine (PubChem CID 114200874) has the molecular formula C15H25BrN2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-N-(3-bromo-5-methylphenyl)-3,5-dimethylhexane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-5-methylphenyl)-3,5-dimethylhexane-1,2-diamine
PubChem CID114200874
Molecular FormulaC15H25BrN2
Molecular Weight313.28 g/mol
Exact Mass312.12
IUPAC Name2-N-(3-bromo-5-methylphenyl)-3,5-dimethylhexane-1,2-diamine
SMILESCc1cc(Br)cc(NC(CN)C(C)CC(C)C)c1
InChIInChI=1S/C15H25BrN2/c1-10(2)5-12(4)15(9-17)18-14-7-11(3)6-13(16)8-14/h6-8,10,12,15,18H,5,9,17H2,1-4H3
InChIKeyKCIMYECUCNVURR-UHFFFAOYSA-N
XLogP4.18
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[4-amino-3-(3-bromo-5-methylanilino)butan-2-yl]carbamate
CID 107582842
N-(3-bromo-5-methylphenyl)-1-(4-methylphenyl)ethane-1,2-diamine
CID 107582847
N-(3-bromo-5-methylphenyl)-1-cyclopropylethane-1,2-diamine
CID 107582921
N-(3-bromo-5-methylphenyl)-1-(4-bromophenyl)ethane-1,2-diamine
CID 107582913
1-amino-N-(3-bromo-5-methylphenyl)propane-2-sulfonamide
CID 106089270
N-(3-bromo-5-methylphenyl)-1-(5-bromo-3-pyridinyl)ethane-1,2-diamine
CID 107582683
N-(3-bromo-5-methylphenyl)-1-thiophen-2-ylethane-1,2-diamine
CID 107582876
N-(3-bromo-5-methylphenyl)-1-(5-methylthiophen-2-yl)ethane-1,2-diamine
CID 107582817
2-N-(3-bromophenyl)-3-methylbutane-1,2-diamine
CID 65377898
3-methyl-2-N-(4-methylphenyl)pentane-1,2-diamine
CID 65377551
2-(3-bromo-5-methylanilino)-N-(3-methylbutyl)propanamide
CID 104937932
3-bromo-5-methyl-N-(1-phenylpropan-2-yl)aniline
CID 107582127

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromo-5-methylphenyl)-3,5-dimethylhexane-1,2-diamine?
The IUPAC name of 2-N-(3-bromo-5-methylphenyl)-3,5-dimethylhexane-1,2-diamine (CID 114200874) is 2-N-(3-bromo-5-methylphenyl)-3,5-dimethylhexane-1,2-diamine.
What is the SMILES notation for 2-N-(3-bromo-5-methylphenyl)-3,5-dimethylhexane-1,2-diamine?
The canonical SMILES for 2-N-(3-bromo-5-methylphenyl)-3,5-dimethylhexane-1,2-diamine is Cc1cc(Br)cc(NC(CN)C(C)CC(C)C)c1.
What is the InChIKey of 2-N-(3-bromo-5-methylphenyl)-3,5-dimethylhexane-1,2-diamine?
The InChIKey is KCIMYECUCNVURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2/c1-10(2)5-12(4)15(9-17)18-14-7-11(3)6-13(16)8-14/h6-8,10,12,15,18H,5,9,17H2,1-4H3.
What are the key properties of 2-N-(3-bromo-5-methylphenyl)-3,5-dimethylhexane-1,2-diamine?
2-N-(3-bromo-5-methylphenyl)-3,5-dimethylhexane-1,2-diamine has a molecular weight of 313.28 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromo-5-methylphenyl)-3,5-dimethylhexane-1,2-diamine is sourced from PubChem (CID 114200874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).