3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol

C14H21ClN2O3 — CID 104953060

IUPAC3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)NCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21ClN2O3/c1-14(2,3)13(7-8-18)16-9-10-11(15)5-4-6-12(10)17(19)20/h4-6,13,16,18H,7-9H2,1-3H3
InChIKeyGBEWQAZUUAROOU-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.13
Rot. Bonds6

About 3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol

3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol (PubChem CID 104953060) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol
PubChem CID104953060
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)NCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21ClN2O3/c1-14(2,3)13(7-8-18)16-9-10-11(15)5-4-6-12(10)17(19)20/h4-6,13,16,18H,7-9H2,1-3H3
InChIKeyGBEWQAZUUAROOU-UHFFFAOYSA-N
XLogP3.13
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.13
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'}

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Related Compounds

3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 113484804
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65049187
N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63747503
3-[(2,3-dichlorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 107093336
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370984
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxypropan-2-amine
CID 55242836
N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine
CID 113466505
5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160035
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 81394826
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid
CID 106350412

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol (CID 104953060) is 3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol is CC(C)(C)C(CCO)NCc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol?
The InChIKey is GBEWQAZUUAROOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-14(2,3)13(7-8-18)16-9-10-11(15)5-4-6-12(10)17(19)20/h4-6,13,16,18H,7-9H2,1-3H3.
What are the key properties of 3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol?
3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol has a molecular weight of 300.79 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 104953060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).