1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine

C15H24BrN3O2 — CID 43434700

IUPAC1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
SMILESCC(C)CC(CNCc1ccc(Br)c([N+](=O)[O-])c1)N(C)C
InChIInChI=1S/C15H24BrN3O2/c1-11(2)7-13(18(3)4)10-17-9-12-5-6-14(16)15(8-12)19(20)21/h5-6,8,11,13,17H,7,9-10H2,1-4H3
InChIKeyGLJJVILPACMWMR-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.42
Rot. Bonds8

About 1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine

1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine (PubChem CID 43434700) has the molecular formula C15H24BrN3O2 and a molecular weight of 358.28 g/mol. Its IUPAC name is 1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
PubChem CID43434700
Molecular FormulaC15H24BrN3O2
Molecular Weight358.28 g/mol
Exact Mass357.11
IUPAC Name1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
SMILESCC(C)CC(CNCc1ccc(Br)c([N+](=O)[O-])c1)N(C)C
InChIInChI=1S/C15H24BrN3O2/c1-11(2)7-13(18(3)4)10-17-9-12-5-6-14(16)15(8-12)19(20)21/h5-6,8,11,13,17H,7,9-10H2,1-4H3
InChIKeyGLJJVILPACMWMR-UHFFFAOYSA-N
XLogP3.42
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine
CID 43207961
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
1-N-[(3-bromo-4-chlorophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 83236305
N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine
CID 43223332
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
3-[2-[(4-bromo-3-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116397
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113243488
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 60663638
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
1-N-[(2-bromo-5-chlorophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 66159282

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine?
The IUPAC name of 1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine (CID 43434700) is 1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine.
What is the SMILES notation for 1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine?
The canonical SMILES for 1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine is CC(C)CC(CNCc1ccc(Br)c([N+](=O)[O-])c1)N(C)C.
What is the InChIKey of 1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine?
The InChIKey is GLJJVILPACMWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O2/c1-11(2)7-13(18(3)4)10-17-9-12-5-6-14(16)15(8-12)19(20)21/h5-6,8,11,13,17H,7,9-10H2,1-4H3.
What are the key properties of 1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine?
1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine has a molecular weight of 358.28 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine is sourced from PubChem (CID 43434700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).