1-(2-chloro-4-nitrophenyl)pentan-2-amine

C11H15ClN2O2 — CID 63196335

IUPAC1-(2-chloro-4-nitrophenyl)pentan-2-amine
SMILESCCCC(N)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H15ClN2O2/c1-2-3-9(13)6-8-4-5-10(14(15)16)7-11(8)12/h4-5,7,9H,2-3,6,13H2,1H3
InChIKeyIIBARVQXXMFUJK-UHFFFAOYSA-N
MW242.71 g/mol
LogP2.92
Rot. Bonds5

About 1-(2-chloro-4-nitrophenyl)pentan-2-amine

1-(2-chloro-4-nitrophenyl)pentan-2-amine (PubChem CID 63196335) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)pentan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)pentan-2-amine
PubChem CID63196335
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name1-(2-chloro-4-nitrophenyl)pentan-2-amine
SMILESCCCC(N)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H15ClN2O2/c1-2-3-9(13)6-8-4-5-10(14(15)16)7-11(8)12/h4-5,7,9H,2-3,6,13H2,1H3
InChIKeyIIBARVQXXMFUJK-UHFFFAOYSA-N
XLogP2.92
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 52.92
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-chloro-4-nitrophenyl)-3-methylbutan-2-amine
CID 63196953
1-(2-chloro-4-nitrophenyl)-3-phenylpropan-2-amine
CID 65019647
1-(3-nitrophenyl)pentan-2-amine
CID 65019651
4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66234620
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine
CID 81187283
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976475
1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene
CID 55260231
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66399070
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
1-[(2-chloro-4-nitrophenyl)methyl]cyclopropan-1-amine
CID 66026879
1-(2-chloro-4-nitrophenyl)-N-ethoxymethanamine
CID 64974333

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)pentan-2-amine?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)pentan-2-amine (CID 63196335) is 1-(2-chloro-4-nitrophenyl)pentan-2-amine.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)pentan-2-amine?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)pentan-2-amine is CCCC(N)Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)pentan-2-amine?
The InChIKey is IIBARVQXXMFUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-2-3-9(13)6-8-4-5-10(14(15)16)7-11(8)12/h4-5,7,9H,2-3,6,13H2,1H3.
What are the key properties of 1-(2-chloro-4-nitrophenyl)pentan-2-amine?
1-(2-chloro-4-nitrophenyl)pentan-2-amine has a molecular weight of 242.71 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)pentan-2-amine is sourced from PubChem (CID 63196335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).