2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine

C13H17ClN2O2 — CID 112570226

IUPAC2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine
SMILESNC(Cc1ccc(Cl)cc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C13H17ClN2O2/c14-11-6-5-10(13(8-11)16(17)18)7-12(15)9-3-1-2-4-9/h5-6,8-9,12H,1-4,7,15H2
InChIKeyVPODWRTVWNKHCF-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.31
Rot. Bonds4

About 2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine

2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine (PubChem CID 112570226) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine
PubChem CID112570226
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine
SMILESNC(Cc1ccc(Cl)cc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C13H17ClN2O2/c14-11-6-5-10(13(8-11)16(17)18)7-12(15)9-3-1-2-4-9/h5-6,8-9,12H,1-4,7,15H2
InChIKeyVPODWRTVWNKHCF-UHFFFAOYSA-N
XLogP3.31
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.31
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

2-(4-chloro-2-nitrophenyl)-1-cyclopropylethanol
CID 63353057
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384533
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611
1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene
CID 12958684
1-cyclopropyl-2-(2,4-dichlorophenyl)ethanamine
CID 62602404
2-[(4-chloro-2-nitrophenyl)methyl]cyclopentan-1-amine
CID 55035798
N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 62102230
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid
CID 114382169
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
1-(3-bromopropyl)-4-chloro-2-nitrobenzene
CID 118835847
2-(2-chloro-4-methylphenyl)-1-cyclohexylethanamine
CID 106866830

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine?
The IUPAC name of 2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine (CID 112570226) is 2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine.
What is the SMILES notation for 2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine?
The canonical SMILES for 2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine is NC(Cc1ccc(Cl)cc1[N+](=O)[O-])C1CCCC1.
What is the InChIKey of 2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine?
The InChIKey is VPODWRTVWNKHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c14-11-6-5-10(13(8-11)16(17)18)7-12(15)9-3-1-2-4-9/h5-6,8-9,12H,1-4,7,15H2.
What are the key properties of 2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine?
2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine has a molecular weight of 268.74 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenyl)-1-cyclopentylethanamine is sourced from PubChem (CID 112570226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).