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

C15H24BrN3O2 — CID 114381198

IUPAC2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H24BrN3O2/c1-11(2)7-14(10-18(3)4)17-9-12-5-6-13(16)8-15(12)19(20)21/h5-6,8,11,14,17H,7,9-10H2,1-4H3
InChIKeyWWUVDXNNJQDHIB-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.42
Rot. Bonds8

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

2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine (PubChem CID 114381198) has the molecular formula C15H24BrN3O2 and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
PubChem CID114381198
Molecular FormulaC15H24BrN3O2
Molecular Weight358.28 g/mol
Exact Mass357.11
IUPAC Name2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H24BrN3O2/c1-11(2)7-14(10-18(3)4)17-9-12-5-6-13(16)8-15(12)19(20)21/h5-6,8,11,14,17H,7,9-10H2,1-4H3
InChIKeyWWUVDXNNJQDHIB-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

N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol
CID 114381554
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine
CID 63063145
2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 106187364
N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine
CID 114381531
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202039
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 106348727
4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline
CID 43746544
2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 114381496

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The IUPAC name of 2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine (CID 114381198) is 2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine.
What is the SMILES notation for 2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The canonical SMILES for 2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine is CC(C)CC(CN(C)C)NCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
The InChIKey is WWUVDXNNJQDHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O2/c1-11(2)7-14(10-18(3)4)17-9-12-5-6-13(16)8-15(12)19(20)21/h5-6,8,11,14,17H,7,9-10H2,1-4H3.
What are the key properties of 2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine?
2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-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 2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine is sourced from PubChem (CID 114381198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).