5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol

C12H17ClN2O3 — CID 82364708

IUPAC5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
SMILESO=[N+]([O-])c1cc(CNCCCCCO)ccc1Cl
InChIInChI=1S/C12H17ClN2O3/c13-11-5-4-10(8-12(11)15(17)18)9-14-6-2-1-3-7-16/h4-5,8,14,16H,1-3,6-7,9H2
InChIKeyBJBWGKYYGCJAEM-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.50
Rot. Bonds8

About 5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol

5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol (PubChem CID 82364708) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
PubChem CID82364708
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
SMILESO=[N+]([O-])c1cc(CNCCCCCO)ccc1Cl
InChIInChI=1S/C12H17ClN2O3/c13-11-5-4-10(8-12(11)15(17)18)9-14-6-2-1-3-7-16/h4-5,8,14,16H,1-3,6-7,9H2
InChIKeyBJBWGKYYGCJAEM-UHFFFAOYSA-N
XLogP2.50
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 107303000
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248129
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103603591
1-[3-[(4-chloro-3-nitrophenyl)methylamino]propyl]piperidin-4-ol
CID 110929379
N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine
CID 81002179
N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
CID 115615824
N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115627146
[1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479604
2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852557
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol?
The IUPAC name of 5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol (CID 82364708) is 5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol.
What is the SMILES notation for 5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol?
The canonical SMILES for 5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol is O=[N+]([O-])c1cc(CNCCCCCO)ccc1Cl.
What is the InChIKey of 5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol?
The InChIKey is BJBWGKYYGCJAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c13-11-5-4-10(8-12(11)15(17)18)9-14-6-2-1-3-7-16/h4-5,8,14,16H,1-3,6-7,9H2.
What are the key properties of 5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol?
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol has a molecular weight of 272.73 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol is sourced from PubChem (CID 82364708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).