N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine

C16H20N2O3 — CID 81393267

IUPACN-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine
SMILESCCCC(N[C@H](C)c1ccco1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O3/c1-3-6-15(17-12(2)16-9-5-10-21-16)13-7-4-8-14(11-13)18(19)20/h4-5,7-12,15,17H,3,6H2,1-2H3/t12-,15?/m1/s1
InChIKeyYWTNNWFLCMAZQQ-KEKZHRQWSA-N
MW288.35 g/mol
LogP4.38
Rot. Bonds7

About N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine

N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine (PubChem CID 81393267) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine
PubChem CID81393267
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC NameN-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine
SMILESCCCC(N[C@H](C)c1ccco1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O3/c1-3-6-15(17-12(2)16-9-5-10-21-16)13-7-4-8-14(11-13)18(19)20/h4-5,7-12,15,17H,3,6H2,1-2H3/t12-,15?/m1/s1
InChIKeyYWTNNWFLCMAZQQ-KEKZHRQWSA-N
XLogP4.38
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.38
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

1-(furan-2-yl)-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 62632904
N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine
CID 64603611
N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine
CID 106225040
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-[(1S)-1-(furan-2-yl)ethyl]-1-(4-nitrophenyl)ethanamine
CID 81403263
2-methyl-1-(3-nitrophenyl)pentan-1-amine
CID 107886414
1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
CID 43204865
N-[(1R)-1-(furan-2-yl)ethyl]-1-phenylhexan-1-amine
CID 81403415
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine?
The IUPAC name of N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine (CID 81393267) is N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine.
What is the SMILES notation for N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine?
The canonical SMILES for N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine is CCCC(N[C@H](C)c1ccco1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine?
The InChIKey is YWTNNWFLCMAZQQ-KEKZHRQWSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-6-15(17-12(2)16-9-5-10-21-16)13-7-4-8-14(11-13)18(19)20/h4-5,7-12,15,17H,3,6H2,1-2H3/t12-,15?/m1/s1.
What are the key properties of N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine?
N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine has a molecular weight of 288.35 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine is sourced from PubChem (CID 81393267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).