5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol

C14H21ClN2O3 — CID 106147216

IUPAC5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(CCCO)CNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21ClN2O3/c1-14(2,6-3-7-18)10-16-9-11-4-5-12(15)8-13(11)17(19)20/h4-5,8,16,18H,3,6-7,9-10H2,1-2H3
InChIKeyCCKOSWUGMAZYKB-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.14
Rot. Bonds8

About 5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol

5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol (PubChem CID 106147216) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol
PubChem CID106147216
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(CCCO)CNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21ClN2O3/c1-14(2,6-3-7-18)10-16-9-11-4-5-12(15)8-13(11)17(19)20/h4-5,8,16,18H,3,6-7,9-10H2,1-2H3
InChIKeyCCKOSWUGMAZYKB-UHFFFAOYSA-N
XLogP3.14
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461195
1-N-[(4-chloro-2-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62101769
4-[(2,4-dichlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 103708139
N-[(4-chloro-2-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518638
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160258
N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 62101903
4-[(2-fluoro-3-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 106146699
4-[(4-chloro-2-nitrophenyl)methylamino]butanal
CID 173091645
4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid
CID 62101444
N-[(4-chloro-2-nitrophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905224
4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
CID 62101079

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol?
The IUPAC name of 5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol (CID 106147216) is 5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol is CC(C)(CCCO)CNCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol?
The InChIKey is CCKOSWUGMAZYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-14(2,6-3-7-18)10-16-9-11-4-5-12(15)8-13(11)17(19)20/h4-5,8,16,18H,3,6-7,9-10H2,1-2H3.
What are the key properties of 5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol?
5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol has a molecular weight of 300.79 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106147216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).