1-chloro-N-hexyl-4,4-dimethylpentan-3-amine

C13H28ClN — CID 106353980

IUPAC1-chloro-N-hexyl-4,4-dimethylpentan-3-amine
SMILESCCCCCCNC(CCCl)C(C)(C)C
InChIInChI=1S/C13H28ClN/c1-5-6-7-8-11-15-12(9-10-14)13(2,3)4/h12,15H,5-11H2,1-4H3
InChIKeyOLWYXDXDJHDEAI-UHFFFAOYSA-N
MW233.83 g/mol
LogP4.20
Rot. Bonds8

About 1-chloro-N-hexyl-4,4-dimethylpentan-3-amine

1-chloro-N-hexyl-4,4-dimethylpentan-3-amine (PubChem CID 106353980) has the molecular formula C13H28ClN and a molecular weight of 233.83 g/mol. Its IUPAC name is 1-chloro-N-hexyl-4,4-dimethylpentan-3-amine.

Molecular Properties

Compound Name1-chloro-N-hexyl-4,4-dimethylpentan-3-amine
PubChem CID106353980
Molecular FormulaC13H28ClN
Molecular Weight233.83 g/mol
Exact Mass233.19
IUPAC Name1-chloro-N-hexyl-4,4-dimethylpentan-3-amine
SMILESCCCCCCNC(CCCl)C(C)(C)C
InChIInChI=1S/C13H28ClN/c1-5-6-7-8-11-15-12(9-10-14)13(2,3)4/h12,15H,5-11H2,1-4H3
InChIKeyOLWYXDXDJHDEAI-UHFFFAOYSA-N
XLogP4.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.83
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4,4-dimethyl-N-(4-methylpentyl)pentan-3-amine
CID 106354031
3-(4-hydroxybutylamino)-4,4-dimethylpentan-1-ol
CID 106349643
1-chloro-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,4-dimethylpentan-3-amine
CID 106354187
3,3-difluoro-N-hexylheptan-4-amine
CID 162571066
N-(dichloromethyl)pentan-1-amine
CID 88509515
N-(3-methylbutan-2-yl)heptan-1-amine
CID 43131205
2,2-dimethyltetradecan-3-ylhydrazine
CID 105305248
N-(1-chlorobutan-2-yl)decan-1-amine
CID 65026505
N-propan-2-ylicosan-1-amine
CID 87246132
1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine
CID 106354049
8-ethylsulfonyl-2,2-dimethyl-N-propyloctan-3-amine
CID 65097308
1-(hexadecylamino)docosan-1-ol
CID 88518088

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-hexyl-4,4-dimethylpentan-3-amine?
The IUPAC name of 1-chloro-N-hexyl-4,4-dimethylpentan-3-amine (CID 106353980) is 1-chloro-N-hexyl-4,4-dimethylpentan-3-amine.
What is the SMILES notation for 1-chloro-N-hexyl-4,4-dimethylpentan-3-amine?
The canonical SMILES for 1-chloro-N-hexyl-4,4-dimethylpentan-3-amine is CCCCCCNC(CCCl)C(C)(C)C.
What is the InChIKey of 1-chloro-N-hexyl-4,4-dimethylpentan-3-amine?
The InChIKey is OLWYXDXDJHDEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28ClN/c1-5-6-7-8-11-15-12(9-10-14)13(2,3)4/h12,15H,5-11H2,1-4H3.
What are the key properties of 1-chloro-N-hexyl-4,4-dimethylpentan-3-amine?
1-chloro-N-hexyl-4,4-dimethylpentan-3-amine has a molecular weight of 233.83 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-hexyl-4,4-dimethylpentan-3-amine is sourced from PubChem (CID 106353980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).