1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine

C16H17ClN2O2 — CID 65017978

IUPAC1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine
SMILESNC(CCc1ccccc1[N+](=O)[O-])Cc1ccccc1Cl
InChIInChI=1S/C16H17ClN2O2/c17-15-7-3-1-6-13(15)11-14(18)10-9-12-5-2-4-8-16(12)19(20)21/h1-8,14H,9-11,18H2
InChIKeyDIXYJRCNXWZFLA-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.75
Rot. Bonds6

About 1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine

1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine (PubChem CID 65017978) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine
PubChem CID65017978
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine
SMILESNC(CCc1ccccc1[N+](=O)[O-])Cc1ccccc1Cl
InChIInChI=1S/C16H17ClN2O2/c17-15-7-3-1-6-13(15)11-14(18)10-9-12-5-2-4-8-16(12)19(20)21/h1-8,14H,9-11,18H2
InChIKeyDIXYJRCNXWZFLA-UHFFFAOYSA-N
XLogP3.75
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.75
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

1-(2-nitrophenyl)pentan-3-amine
CID 43370528
1-(2-chlorophenyl)-4-(2-methylphenyl)butan-2-amine
CID 62367436
1-(4-bromo-2-nitrophenyl)-3-(2-chlorophenyl)propan-2-amine
CID 114382734
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
1-(2-nitrophenyl)nonan-2-amine
CID 61078660
1,1,1-trifluoro-4-(2-nitrophenyl)butan-2-amine
CID 117047399
1-(2-fluorophenyl)-3-(2-nitrophenyl)propan-2-amine
CID 65017800
(2S)-1-(2-chlorophenyl)pentan-2-amine
CID 104932386
4-methyl-3-[2-(2-nitrophenyl)ethyl]pentan-2-amine
CID 55146049
1-(4-chloro-3-methylpentyl)-2-nitrobenzene
CID 63062823
1-(2,5-dichlorophenyl)-2-(2-nitrophenyl)ethanamine
CID 61079957
2-amino-4-(2-chlorophenyl)butan-1-ol
CID 56656008

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine?
The IUPAC name of 1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine (CID 65017978) is 1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine.
What is the SMILES notation for 1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine?
The canonical SMILES for 1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine is NC(CCc1ccccc1[N+](=O)[O-])Cc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine?
The InChIKey is DIXYJRCNXWZFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c17-15-7-3-1-6-13(15)11-14(18)10-9-12-5-2-4-8-16(12)19(20)21/h1-8,14H,9-11,18H2.
What are the key properties of 1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine?
1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine has a molecular weight of 304.78 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-(2-nitrophenyl)butan-2-amine is sourced from PubChem (CID 65017978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).