N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine

C15H24N2O3 — CID 64603611

IUPACN-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine
SMILESCCCC(NC(C)CCOC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O3/c1-4-6-15(16-12(2)9-10-20-3)13-7-5-8-14(11-13)17(18)19/h5,7-8,11-12,15-16H,4,6,9-10H2,1-3H3
InChIKeyFNJYWPHFIZIRNC-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.45
Rot. Bonds9

About N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine

N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine (PubChem CID 64603611) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine.

Molecular Properties

Compound NameN-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine
PubChem CID64603611
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC NameN-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine
SMILESCCCC(NC(C)CCOC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O3/c1-4-6-15(16-12(2)9-10-20-3)13-7-5-8-14(11-13)17(18)19/h5,7-8,11-12,15-16H,4,6,9-10H2,1-3H3
InChIKeyFNJYWPHFIZIRNC-UHFFFAOYSA-N
XLogP3.45
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.45
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-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine
CID 81393267
N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine
CID 106225040
4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine
CID 115725515
N-[1-(3-nitrophenyl)butyl]cyclopropanamine
CID 43200341
2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine
CID 79107733
2-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine
CID 115890489
1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
CID 43204865
2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide
CID 106235516
2-methyl-5-[1-(3-nitrophenyl)butylamino]pentan-1-ol
CID 103905367
1-(3-nitrophenyl)butan-1-amine
CID 43200371
3-[1-(3-nitrophenyl)butylamino]propanamide
CID 43553174

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine?
The IUPAC name of N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine (CID 64603611) is N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine.
What is the SMILES notation for N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine?
The canonical SMILES for N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine is CCCC(NC(C)CCOC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine?
The InChIKey is FNJYWPHFIZIRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-6-15(16-12(2)9-10-20-3)13-7-5-8-14(11-13)17(18)19/h5,7-8,11-12,15-16H,4,6,9-10H2,1-3H3.
What are the key properties of N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine?
N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine has a molecular weight of 280.37 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine is sourced from PubChem (CID 64603611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).