1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine

C13H26ClNO — CID 65178436

IUPAC1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine
SMILESCCOCCCNC1(CCl)CCC(C)CC1
InChIInChI=1S/C13H26ClNO/c1-3-16-10-4-9-15-13(11-14)7-5-12(2)6-8-13/h12,15H,3-11H2,1-2H3
InChIKeyTYIKZNVNQGVDCD-UHFFFAOYSA-N
MW247.81 g/mol
LogP3.19
Rot. Bonds7

About 1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine

1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine (PubChem CID 65178436) has the molecular formula C13H26ClNO and a molecular weight of 247.81 g/mol. Its IUPAC name is 1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine
PubChem CID65178436
Molecular FormulaC13H26ClNO
Molecular Weight247.81 g/mol
Exact Mass247.17
IUPAC Name1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine
SMILESCCOCCCNC1(CCl)CCC(C)CC1
InChIInChI=1S/C13H26ClNO/c1-3-16-10-4-9-15-13(11-14)7-5-12(2)6-8-13/h12,15H,3-11H2,1-2H3
InChIKeyTYIKZNVNQGVDCD-UHFFFAOYSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.81
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(chloromethyl)-N-(3-fluoropropyl)-4-methylcyclohexan-1-amine
CID 81114643
1-(chloromethyl)-4-methyl-N-(3-phenoxypropyl)cyclohexan-1-amine
CID 65030424
1-(chloromethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylcyclohexan-1-amine
CID 104567212
1-(chloromethyl)-4-methyl-N-[2-(2-methylpropoxy)ethyl]cyclohexan-1-amine
CID 106457696
1-(chloromethyl)-N-[3-(2-methoxyethoxy)propyl]-3-methylcyclohexan-1-amine
CID 103413064
1-(chloromethyl)-4-methyl-N-[2-(oxolan-2-yl)ethyl]cyclohexan-1-amine
CID 65165282
1-(chloromethyl)-N-(4-methoxybutyl)cyclopentan-1-amine
CID 104649733
1-(chloromethyl)-3-methyl-N-octylcyclohexan-1-amine
CID 65029958
[1-(heptylamino)-4-methylcyclohexyl]methanol
CID 55086742
[4-methyl-1-(octylamino)cyclohexyl]methanol
CID 63476632
1-(chloromethyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentan-1-amine
CID 65025714
1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 61190263

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine?
The IUPAC name of 1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine (CID 65178436) is 1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine.
What is the SMILES notation for 1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine?
The canonical SMILES for 1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine is CCOCCCNC1(CCl)CCC(C)CC1.
What is the InChIKey of 1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine?
The InChIKey is TYIKZNVNQGVDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClNO/c1-3-16-10-4-9-15-13(11-14)7-5-12(2)6-8-13/h12,15H,3-11H2,1-2H3.
What are the key properties of 1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine?
1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine has a molecular weight of 247.81 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine is sourced from PubChem (CID 65178436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).