4-chloro-4-ethylhexan-1-amine

C8H18ClN — CID 54264302

IUPAC4-chloro-4-ethylhexan-1-amine
SMILESCCC(Cl)(CC)CCCN
InChIInChI=1S/C8H18ClN/c1-3-8(9,4-2)6-5-7-10/h3-7,10H2,1-2H3
InChIKeyRFRHGJOLLUCKCM-UHFFFAOYSA-N
MW163.69 g/mol
LogP2.52
Rot. Bonds5

About 4-chloro-4-ethylhexan-1-amine

4-chloro-4-ethylhexan-1-amine (PubChem CID 54264302) has the molecular formula C8H18ClN and a molecular weight of 163.69 g/mol. Its IUPAC name is 4-chloro-4-ethylhexan-1-amine.

Molecular Properties

Compound Name4-chloro-4-ethylhexan-1-amine
PubChem CID54264302
Molecular FormulaC8H18ClN
Molecular Weight163.69 g/mol
Exact Mass163.11
IUPAC Name4-chloro-4-ethylhexan-1-amine
SMILESCCC(Cl)(CC)CCCN
InChIInChI=1S/C8H18ClN/c1-3-8(9,4-2)6-5-7-10/h3-7,10H2,1-2H3
InChIKeyRFRHGJOLLUCKCM-UHFFFAOYSA-N
XLogP2.52
TPSA26.02 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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;3-chloro-3-ethylheptadecane
CID 87792751
4-chloro-N,N,4-triethylhexan-1-amine
CID 175353632
3,3-diethylhexane-1,6-diamine
CID 89464851
CID 170749198
CID 170749198
18,18-diethylicosan-1-amine
CID 87504312
5,5,5-trichloropentan-1-amine
CID 23423634
azane;2,2-dimethylbutane;propane-1,3-diamine
CID 173127451
7-chloro-7-hexylheptadecane
CID 141000501
11-chloro-11-decylpentacosane
CID 19690403
4,13-dichloro-4,13-dipropylhexadecane
CID 101326061
11-chloro-11-nonylhenicosane
CID 154304707
4,4-dimethylpentan-1-amine
CID 14454757

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-ethylhexan-1-amine?
The IUPAC name of 4-chloro-4-ethylhexan-1-amine (CID 54264302) is 4-chloro-4-ethylhexan-1-amine.
What is the SMILES notation for 4-chloro-4-ethylhexan-1-amine?
The canonical SMILES for 4-chloro-4-ethylhexan-1-amine is CCC(Cl)(CC)CCCN.
What is the InChIKey of 4-chloro-4-ethylhexan-1-amine?
The InChIKey is RFRHGJOLLUCKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClN/c1-3-8(9,4-2)6-5-7-10/h3-7,10H2,1-2H3.
What are the key properties of 4-chloro-4-ethylhexan-1-amine?
4-chloro-4-ethylhexan-1-amine has a molecular weight of 163.69 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-ethylhexan-1-amine is sourced from PubChem (CID 54264302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).