N-ethyl-2-(3-methoxypropylsulfanyl)-4-phenylcyclohexan-1-amine

C18H29NOS — CID 64626468

IUPACN-ethyl-2-(3-methoxypropylsulfanyl)-4-phenylcyclohexan-1-amine
SMILESCCNC1CCC(c2ccccc2)CC1SCCCOC
InChIInChI=1S/C18H29NOS/c1-3-19-17-11-10-16(15-8-5-4-6-9-15)14-18(17)21-13-7-12-20-2/h4-6,8-9,16-19H,3,7,10-14H2,1-2H3
InChIKeyNXRJDGWQSDUSOV-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.07
Rot. Bonds8

About N-ethyl-2-(3-methoxypropylsulfanyl)-4-phenylcyclohexan-1-amine

N-ethyl-2-(3-methoxypropylsulfanyl)-4-phenylcyclohexan-1-amine (PubChem CID 64626468) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is N-ethyl-2-(3-methoxypropylsulfanyl)-4-phenylcyclohexan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-(3-methoxypropylsulfanyl)-4-phenylcyclohexan-1-amine
PubChem CID64626468
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC NameN-ethyl-2-(3-methoxypropylsulfanyl)-4-phenylcyclohexan-1-amine
SMILESCCNC1CCC(c2ccccc2)CC1SCCCOC
InChIInChI=1S/C18H29NOS/c1-3-19-17-11-10-16(15-8-5-4-6-9-15)14-18(17)21-13-7-12-20-2/h4-6,8-9,16-19H,3,7,10-14H2,1-2H3
InChIKeyNXRJDGWQSDUSOV-UHFFFAOYSA-N
XLogP4.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(3-methoxypropylsulfanyl)-4-phenylcyclohexan-1-amine?
The IUPAC name of N-ethyl-2-(3-methoxypropylsulfanyl)-4-phenylcyclohexan-1-amine (CID 64626468) is N-ethyl-2-(3-methoxypropylsulfanyl)-4-phenylcyclohexan-1-amine.
What is the SMILES notation for N-ethyl-2-(3-methoxypropylsulfanyl)-4-phenylcyclohexan-1-amine?
The canonical SMILES for N-ethyl-2-(3-methoxypropylsulfanyl)-4-phenylcyclohexan-1-amine is CCNC1CCC(c2ccccc2)CC1SCCCOC.
What is the InChIKey of N-ethyl-2-(3-methoxypropylsulfanyl)-4-phenylcyclohexan-1-amine?
The InChIKey is NXRJDGWQSDUSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-3-19-17-11-10-16(15-8-5-4-6-9-15)14-18(17)21-13-7-12-20-2/h4-6,8-9,16-19H,3,7,10-14H2,1-2H3.
What are the key properties of N-ethyl-2-(3-methoxypropylsulfanyl)-4-phenylcyclohexan-1-amine?
N-ethyl-2-(3-methoxypropylsulfanyl)-4-phenylcyclohexan-1-amine has a molecular weight of 307.50 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(3-methoxypropylsulfanyl)-4-phenylcyclohexan-1-amine is sourced from PubChem (CID 64626468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).