2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine

C18H29NS — CID 64648566

IUPAC2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine
SMILESCCNC1CCCCCCC1Sc1ccc(C)c(C)c1
InChIInChI=1S/C18H29NS/c1-4-19-17-9-7-5-6-8-10-18(17)20-16-12-11-14(2)15(3)13-16/h11-13,17-19H,4-10H2,1-3H3
InChIKeyANNLDSCMRNLXOO-UHFFFAOYSA-N
MW291.50 g/mol
LogP5.10
Rot. Bonds4

About 2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine

2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine (PubChem CID 64648566) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine
PubChem CID64648566
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine
SMILESCCNC1CCCCCCC1Sc1ccc(C)c(C)c1
InChIInChI=1S/C18H29NS/c1-4-19-17-9-7-5-6-8-10-18(17)20-16-12-11-14(2)15(3)13-16/h11-13,17-19H,4-10H2,1-3H3
InChIKeyANNLDSCMRNLXOO-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclohexan-1-amine
CID 64649741
2-(3,4-dimethylphenyl)sulfanyl-N-propylcyclohexan-1-amine
CID 64647989
N-ethyl-2-(4-methylphenyl)sulfanylcyclohexan-1-amine
CID 64619864
N-ethyl-2-(4-fluorophenyl)sulfanylcyclooctan-1-amine
CID 64620707
2-(2,5-dimethylphenyl)sulfanyl-N-ethylcycloheptan-1-amine
CID 64649807
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylcycloheptan-1-amine
CID 115479369
2-(3,4-dimethylphenyl)sulfanylcycloheptane-1-carbonitrile
CID 43293143
N-ethyl-2-(2-methylfuran-3-yl)sulfanylcyclooctan-1-amine
CID 107784224
2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine
CID 64632982
2-(4-methoxyphenyl)sulfanyl-N-propylcycloheptan-1-amine
CID 64621896
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-propylcyclopentan-1-amine
CID 64648465
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-ethylcyclohexan-1-amine
CID 102926543

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine (CID 64648566) is 2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine is CCNC1CCCCCCC1Sc1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine?
The InChIKey is ANNLDSCMRNLXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-4-19-17-9-7-5-6-8-10-18(17)20-16-12-11-14(2)15(3)13-16/h11-13,17-19H,4-10H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine?
2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine has a molecular weight of 291.50 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine is sourced from PubChem (CID 64648566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).