1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine

C15H23ClN2O2 — CID 79580839

IUPAC1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine
SMILESCCCNC(CCC)CCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23ClN2O2/c1-3-5-14(17-10-4-2)8-6-12-11-13(16)7-9-15(12)18(19)20/h7,9,11,14,17H,3-6,8,10H2,1-2H3
InChIKeyCZOCBEFDBPJYLS-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.35
Rot. Bonds9

About 1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine

1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine (PubChem CID 79580839) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine
PubChem CID79580839
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine
SMILESCCCNC(CCC)CCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H23ClN2O2/c1-3-5-14(17-10-4-2)8-6-12-11-13(16)7-9-15(12)18(19)20/h7,9,11,14,17H,3-6,8,10H2,1-2H3
InChIKeyCZOCBEFDBPJYLS-UHFFFAOYSA-N
XLogP4.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.35
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

4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene
CID 79580938
3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 79580574
1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine
CID 60995850
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
CID 79580919
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline
CID 115469706
1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 115472054
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene
CID 55135169
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
1-(5-chloro-1-benzofuran-2-yl)-N-propylhexan-3-amine
CID 114733405
1-(4-chloro-2-nitrophenyl)pentan-3-ol
CID 62100784

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine (CID 79580839) is 1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine is CCCNC(CCC)CCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine?
The InChIKey is CZOCBEFDBPJYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-3-5-14(17-10-4-2)8-6-12-11-13(16)7-9-15(12)18(19)20/h7,9,11,14,17H,3-6,8,10H2,1-2H3.
What are the key properties of 1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine?
1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine has a molecular weight of 298.81 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine is sourced from PubChem (CID 79580839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).