N-(3-methylpentyl)-4-nitronaphthalen-1-amine

C16H20N2O2 — CID 70524576

IUPACN-(3-methylpentyl)-4-nitronaphthalen-1-amine
SMILESCCC(C)CCNc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C16H20N2O2/c1-3-12(2)10-11-17-15-8-9-16(18(19)20)14-7-5-4-6-13(14)15/h4-9,12,17H,3,10-11H2,1-2H3
InChIKeyCIRPFSDZENMMPD-UHFFFAOYSA-N
MW272.35 g/mol
LogP4.60
Rot. Bonds6

About N-(3-methylpentyl)-4-nitronaphthalen-1-amine

N-(3-methylpentyl)-4-nitronaphthalen-1-amine (PubChem CID 70524576) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is N-(3-methylpentyl)-4-nitronaphthalen-1-amine.

Molecular Properties

Compound NameN-(3-methylpentyl)-4-nitronaphthalen-1-amine
PubChem CID70524576
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC NameN-(3-methylpentyl)-4-nitronaphthalen-1-amine
SMILESCCC(C)CCNc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C16H20N2O2/c1-3-12(2)10-11-17-15-8-9-16(18(19)20)14-7-5-4-6-13(14)15/h4-9,12,17H,3,10-11H2,1-2H3
InChIKeyCIRPFSDZENMMPD-UHFFFAOYSA-N
XLogP4.60
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-methylbutyl)-2-nitroaniline
CID 21476259
4,5-dinitro-N-propylnaphthalen-1-amine
CID 25215565
N-(2-methylbutyl)-2-nitroaniline
CID 43718114
N-(2-methylbutyl)-8-nitroquinolin-4-amine
CID 83061235
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
N-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine
CID 147457833
1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine
CID 63731820
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62640892

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpentyl)-4-nitronaphthalen-1-amine?
The IUPAC name of N-(3-methylpentyl)-4-nitronaphthalen-1-amine (CID 70524576) is N-(3-methylpentyl)-4-nitronaphthalen-1-amine.
What is the SMILES notation for N-(3-methylpentyl)-4-nitronaphthalen-1-amine?
The canonical SMILES for N-(3-methylpentyl)-4-nitronaphthalen-1-amine is CCC(C)CCNc1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of N-(3-methylpentyl)-4-nitronaphthalen-1-amine?
The InChIKey is CIRPFSDZENMMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-12(2)10-11-17-15-8-9-16(18(19)20)14-7-5-4-6-13(14)15/h4-9,12,17H,3,10-11H2,1-2H3.
What are the key properties of N-(3-methylpentyl)-4-nitronaphthalen-1-amine?
N-(3-methylpentyl)-4-nitronaphthalen-1-amine has a molecular weight of 272.35 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpentyl)-4-nitronaphthalen-1-amine is sourced from PubChem (CID 70524576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).