N-[2-(3-methoxypropylsulfanyl)ethyl]-4-methylcyclohexan-1-amine

C13H27NOS — CID 63855429

IUPACN-[2-(3-methoxypropylsulfanyl)ethyl]-4-methylcyclohexan-1-amine
SMILESCOCCCSCCNC1CCC(C)CC1
InChIInChI=1S/C13H27NOS/c1-12-4-6-13(7-5-12)14-8-11-16-10-3-9-15-2/h12-14H,3-11H2,1-2H3
InChIKeyHTYUDDFCZOBXTE-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.92
Rot. Bonds8

About N-[2-(3-methoxypropylsulfanyl)ethyl]-4-methylcyclohexan-1-amine

N-[2-(3-methoxypropylsulfanyl)ethyl]-4-methylcyclohexan-1-amine (PubChem CID 63855429) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is N-[2-(3-methoxypropylsulfanyl)ethyl]-4-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[2-(3-methoxypropylsulfanyl)ethyl]-4-methylcyclohexan-1-amine
PubChem CID63855429
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC NameN-[2-(3-methoxypropylsulfanyl)ethyl]-4-methylcyclohexan-1-amine
SMILESCOCCCSCCNC1CCC(C)CC1
InChIInChI=1S/C13H27NOS/c1-12-4-6-13(7-5-12)14-8-11-16-10-3-9-15-2/h12-14H,3-11H2,1-2H3
InChIKeyHTYUDDFCZOBXTE-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-butylsulfanylethyl)-4-methylcyclohexan-1-amine
CID 62578234
N-(2-methoxyethyl)-4-methylcycloheptan-1-amine
CID 65081207
N-[3-(2-methoxyethoxy)propyl]-4-methylcycloheptan-1-amine
CID 65081277
cis-(1R,3S)-N-(2-methoxyethyl)-3-methylcyclopentan-1-amine
CID 95368704
N-(2-pentylsulfanylethyl)cyclopentanamine
CID 107756998
N-[2-(4-methoxyphenyl)sulfanylethyl]-4-methylcyclohexan-1-amine
CID 62583747
N-(methoxymethyl)-4-methylcyclohexan-1-amine
CID 167020219
N-(2-ethoxyethyl)-4-methylcyclohexan-1-amine
CID 43387964
4-tert-butyl-N-(3-methoxypropyl)cyclohexan-1-amine
CID 2846375
N-(2-heptoxyethyl)-4-methylcyclohexan-1-amine
CID 55195526
N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]cyclopropanamine
CID 104560665
N-(5-methoxypentyl)cyclooctanamine
CID 115714847

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxypropylsulfanyl)ethyl]-4-methylcyclohexan-1-amine?
The IUPAC name of N-[2-(3-methoxypropylsulfanyl)ethyl]-4-methylcyclohexan-1-amine (CID 63855429) is N-[2-(3-methoxypropylsulfanyl)ethyl]-4-methylcyclohexan-1-amine.
What is the SMILES notation for N-[2-(3-methoxypropylsulfanyl)ethyl]-4-methylcyclohexan-1-amine?
The canonical SMILES for N-[2-(3-methoxypropylsulfanyl)ethyl]-4-methylcyclohexan-1-amine is COCCCSCCNC1CCC(C)CC1.
What is the InChIKey of N-[2-(3-methoxypropylsulfanyl)ethyl]-4-methylcyclohexan-1-amine?
The InChIKey is HTYUDDFCZOBXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-12-4-6-13(7-5-12)14-8-11-16-10-3-9-15-2/h12-14H,3-11H2,1-2H3.
What are the key properties of N-[2-(3-methoxypropylsulfanyl)ethyl]-4-methylcyclohexan-1-amine?
N-[2-(3-methoxypropylsulfanyl)ethyl]-4-methylcyclohexan-1-amine has a molecular weight of 245.43 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxypropylsulfanyl)ethyl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 63855429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).