(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine

C14H19ClN2O2 — CID 81394826

IUPAC(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine
SMILESC[C@H](NCc1c(Cl)cccc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C14H19ClN2O2/c1-10(11-5-2-3-6-11)16-9-12-13(15)7-4-8-14(12)17(18)19/h4,7-8,10-11,16H,2-3,5-6,9H2,1H3/t10-/m0/s1
InChIKeyLBPWHYUWHHINEE-JTQLQIEISA-N
MW282.77 g/mol
LogP3.92
Rot. Bonds5

About (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine

(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine (PubChem CID 81394826) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine.

Molecular Properties

Compound Name(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine
PubChem CID81394826
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine
SMILESC[C@H](NCc1c(Cl)cccc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C14H19ClN2O2/c1-10(11-5-2-3-6-11)16-9-12-13(15)7-4-8-14(12)17(18)19/h4,7-8,10-11,16H,2-3,5-6,9H2,1H3/t10-/m0/s1
InChIKeyLBPWHYUWHHINEE-JTQLQIEISA-N
XLogP3.92
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.92
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

(1S)-1-cyclopentyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349341
(1R)-1-cyclohexyl-N-[(2-nitrophenyl)methyl]ethanamine
CID 81384906
3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol
CID 79032182
(1R)-1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81385412
1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 62406103
(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopentylethanamine
CID 83170840
3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 113484804
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxypropan-2-amine
CID 55242836
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384533
N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine
CID 113466505
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65049187
N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine
CID 63746985

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine?
The IUPAC name of (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine (CID 81394826) is (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine.
What is the SMILES notation for (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine?
The canonical SMILES for (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine is C[C@H](NCc1c(Cl)cccc1[N+](=O)[O-])C1CCCC1.
What is the InChIKey of (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine?
The InChIKey is LBPWHYUWHHINEE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-10(11-5-2-3-6-11)16-9-12-13(15)7-4-8-14(12)17(18)19/h4,7-8,10-11,16H,2-3,5-6,9H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine?
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine has a molecular weight of 282.77 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine is sourced from PubChem (CID 81394826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).