N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine

C13H19ClN2O2 — CID 62198557

IUPACN-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine
SMILESCCCCC(C)NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O2/c1-3-4-5-10(2)15-9-11-6-7-12(14)8-13(11)16(17)18/h6-8,10,15H,3-5,9H2,1-2H3
InChIKeySGSGPSTWCNOOCV-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.92
Rot. Bonds7

About N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine

N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine (PubChem CID 62198557) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine
PubChem CID62198557
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine
SMILESCCCCC(C)NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O2/c1-3-4-5-10(2)15-9-11-6-7-12(14)8-13(11)16(17)18/h6-8,10,15H,3-5,9H2,1-2H3
InChIKeySGSGPSTWCNOOCV-UHFFFAOYSA-N
XLogP3.92
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
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

N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine
CID 63926486
N-[(4-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
CID 62102420
N-[(2,4-dinitrophenyl)methyl]pentan-2-amine
CID 66223912
(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249241
N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 62101267
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81364114
4-chloro-2-nitro-N-octan-2-ylaniline
CID 43686347
(1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347762
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347875
N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine
CID 107815056
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 81406489
N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115697684

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine (CID 62198557) is N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine is CCCCC(C)NCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine?
The InChIKey is SGSGPSTWCNOOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-3-4-5-10(2)15-9-11-6-7-12(14)8-13(11)16(17)18/h6-8,10,15H,3-5,9H2,1-2H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine?
N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine has a molecular weight of 270.76 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine is sourced from PubChem (CID 62198557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).