1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine

C13H21BrN2 — CID 117028807

IUPAC1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine
SMILESCc1cc(Br)ccc1N(C)CCC(C)(C)N
InChIInChI=1S/C13H21BrN2/c1-10-9-11(14)5-6-12(10)16(4)8-7-13(2,3)15/h5-6,9H,7-8,15H2,1-4H3
InChIKeyZXVUWQLWMBCIKX-UHFFFAOYSA-N
MW285.23 g/mol
LogP3.32
Rot. Bonds4

About 1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine

1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine (PubChem CID 117028807) has the molecular formula C13H21BrN2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine
PubChem CID117028807
Molecular FormulaC13H21BrN2
Molecular Weight285.23 g/mol
Exact Mass284.09
IUPAC Name1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine
SMILESCc1cc(Br)ccc1N(C)CCC(C)(C)N
InChIInChI=1S/C13H21BrN2/c1-10-9-11(14)5-6-12(10)16(4)8-7-13(2,3)15/h5-6,9H,7-8,15H2,1-4H3
InChIKeyZXVUWQLWMBCIKX-UHFFFAOYSA-N
XLogP3.32
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-(5-tert-butyl-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine
CID 115200470
1-N-(5-chloro-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine
CID 117028791
1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine
CID 115200549
1-N-(2,4-dichlorophenyl)-1-N,3-dimethylbutane-1,3-diamine
CID 115200543
1-N-(4-tert-butyl-2-methylphenyl)-1-N,2-dimethylpropane-1,2-diamine
CID 115135802
1-N,4-dimethyl-1-N-(2-methyl-5-propan-2-ylphenyl)pentane-1,4-diamine
CID 115205259
(4-bromo-2-methylphenyl)-tert-butylcarbamic acid
CID 67311856
4-bromo-N-[(4-methoxyphenyl)methyl]-N,2-dimethylaniline
CID 22042659
1-N,3-dimethyl-1-N-phenylbutane-1,3-diamine
CID 10797840
4-(4-bromo-N,2-dimethylanilino)benzoic acid
CID 117029334
1-N-[2-(5-bromo-2-methylphenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine
CID 115125153
3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid
CID 117013376

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine?
The IUPAC name of 1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine (CID 117028807) is 1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine.
What is the SMILES notation for 1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine?
The canonical SMILES for 1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine is Cc1cc(Br)ccc1N(C)CCC(C)(C)N.
What is the InChIKey of 1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine?
The InChIKey is ZXVUWQLWMBCIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2/c1-10-9-11(14)5-6-12(10)16(4)8-7-13(2,3)15/h5-6,9H,7-8,15H2,1-4H3.
What are the key properties of 1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine?
1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine has a molecular weight of 285.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine is sourced from PubChem (CID 117028807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).