1-chloro-N,5-dimethylhexan-3-amine

C8H18ClN — CID 116952715

IUPAC1-chloro-N,5-dimethylhexan-3-amine
SMILESCNC(CCCl)CC(C)C
InChIInChI=1S/C8H18ClN/c1-7(2)6-8(10-3)4-5-9/h7-8,10H,4-6H2,1-3H3
InChIKeyMQPSQXUYFYAGET-UHFFFAOYSA-N
MW163.69 g/mol
LogP2.25
Rot. Bonds5

About 1-chloro-N,5-dimethylhexan-3-amine

1-chloro-N,5-dimethylhexan-3-amine (PubChem CID 116952715) has the molecular formula C8H18ClN and a molecular weight of 163.69 g/mol. Its IUPAC name is 1-chloro-N,5-dimethylhexan-3-amine.

Molecular Properties

Compound Name1-chloro-N,5-dimethylhexan-3-amine
PubChem CID116952715
Molecular FormulaC8H18ClN
Molecular Weight163.69 g/mol
Exact Mass163.11
IUPAC Name1-chloro-N,5-dimethylhexan-3-amine
SMILESCNC(CCCl)CC(C)C
InChIInChI=1S/C8H18ClN/c1-7(2)6-8(10-3)4-5-9/h7-8,10H,4-6H2,1-3H3
InChIKeyMQPSQXUYFYAGET-UHFFFAOYSA-N
XLogP2.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.69
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N,5-dimethylhexan-3-amine?
The IUPAC name of 1-chloro-N,5-dimethylhexan-3-amine (CID 116952715) is 1-chloro-N,5-dimethylhexan-3-amine.
What is the SMILES notation for 1-chloro-N,5-dimethylhexan-3-amine?
The canonical SMILES for 1-chloro-N,5-dimethylhexan-3-amine is CNC(CCCl)CC(C)C.
What is the InChIKey of 1-chloro-N,5-dimethylhexan-3-amine?
The InChIKey is MQPSQXUYFYAGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClN/c1-7(2)6-8(10-3)4-5-9/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 1-chloro-N,5-dimethylhexan-3-amine?
1-chloro-N,5-dimethylhexan-3-amine has a molecular weight of 163.69 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N,5-dimethylhexan-3-amine is sourced from PubChem (CID 116952715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).