2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine

C14H23BrN2 — CID 115138236

IUPAC2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine
SMILESCc1ccc(Br)cc1CN(C)C(CN)C(C)C
InChIInChI=1S/C14H23BrN2/c1-10(2)14(8-16)17(4)9-12-7-13(15)6-5-11(12)3/h5-7,10,14H,8-9,16H2,1-4H3
InChIKeyPHFYJINBFZWKRP-UHFFFAOYSA-N
MW299.26 g/mol
LogP3.17
Rot. Bonds5

About 2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine

2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine (PubChem CID 115138236) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is 2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine
PubChem CID115138236
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC Name2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine
SMILESCc1ccc(Br)cc1CN(C)C(CN)C(C)C
InChIInChI=1S/C14H23BrN2/c1-10(2)14(8-16)17(4)9-12-7-13(15)6-5-11(12)3/h5-7,10,14H,8-9,16H2,1-4H3
InChIKeyPHFYJINBFZWKRP-UHFFFAOYSA-N
XLogP3.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N,3-dimethyl-2-N-[(2,4,5-trimethylphenyl)methyl]butane-1,2-diamine
CID 115138216
N'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 115252546
2-[(5-bromo-2-methylphenyl)methyl-methylamino]propanenitrile
CID 115130320
2-N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-N,3-dimethylbutane-1,2-diamine
CID 115138344
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137594
3-N-[(5-bromo-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 117040347
(2R)-4-(5-bromo-2-methylphenyl)butan-2-amine
CID 131320571
(5-bromo-2-methylphenyl)methanamine;hydrochloride
CID 75481848
N-(bromomethyl)-1-(5-bromo-2-methylphenyl)-N-methylmethanamine
CID 115262115
2-N-(5-bromo-2-methylphenyl)-2-N-methylpropane-1,2-diamine
CID 117039939
2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250377
3-methyl-2-[methyl-[(2-methyl-5-propan-2-ylphenyl)methyl]amino]butan-1-ol
CID 115137620

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine?
The IUPAC name of 2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine (CID 115138236) is 2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine is Cc1ccc(Br)cc1CN(C)C(CN)C(C)C.
What is the InChIKey of 2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine?
The InChIKey is PHFYJINBFZWKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-10(2)14(8-16)17(4)9-12-7-13(15)6-5-11(12)3/h5-7,10,14H,8-9,16H2,1-4H3.
What are the key properties of 2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine?
2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine has a molecular weight of 299.26 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine is sourced from PubChem (CID 115138236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).