4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine

C15H24N2O2 — CID 158931169

IUPAC4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine
SMILESCC(C)CCc1ccc(CCCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O2/c1-12(2)6-7-13-8-9-14(5-3-4-10-16)15(11-13)17(18)19/h8-9,11-12H,3-7,10,16H2,1-2H3
InChIKeySZVOYJCNPLNACV-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.46
Rot. Bonds8

About 4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine

4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine (PubChem CID 158931169) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine
PubChem CID158931169
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine
SMILESCC(C)CCc1ccc(CCCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O2/c1-12(2)6-7-13-8-9-14(5-3-4-10-16)15(11-13)17(18)19/h8-9,11-12H,3-7,10,16H2,1-2H3
InChIKeySZVOYJCNPLNACV-UHFFFAOYSA-N
XLogP3.46
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-nitrophenyl)butan-1-amine;hydrochloride
CID 11322189
4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline
CID 170867494
1-methoxy-4-(6-methylheptyl)-2-nitrobenzene
CID 154397159
3-(2-nitrophenyl)propan-1-amine
CID 15715793
4-[4-(4-methylpentyl)phenyl]butan-1-amine
CID 143596731
2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
CID 160677686
2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane
CID 146240647
4-(3,4-diethylphenyl)butan-1-amine
CID 115483378
[4-(bromomethyl)-3-nitrophenyl]methanol
CID 139934895
2-(4-fluoro-3-nitrophenyl)ethanamine;hydrochloride
CID 178200982
5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine
CID 147431083
4-bromo-2-(3-methylbutyl)-1-nitrobenzene
CID 58195289

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine?
The IUPAC name of 4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine (CID 158931169) is 4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine.
What is the SMILES notation for 4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine?
The canonical SMILES for 4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine is CC(C)CCc1ccc(CCCCN)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine?
The InChIKey is SZVOYJCNPLNACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-12(2)6-7-13-8-9-14(5-3-4-10-16)15(11-13)17(18)19/h8-9,11-12H,3-7,10,16H2,1-2H3.
What are the key properties of 4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine?
4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine has a molecular weight of 264.37 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine is sourced from PubChem (CID 158931169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).