N-methyl-N-[(4-methylsulfanylcyclohex-3-en-1-yl)methyl]propan-1-amine

C12H23NS — CID 168971293

IUPACN-methyl-N-[(4-methylsulfanylcyclohex-3-en-1-yl)methyl]propan-1-amine
SMILESCCCN(C)CC1CC=C(SC)CC1
InChIInChI=1S/C12H23NS/c1-4-9-13(2)10-11-5-7-12(14-3)8-6-11/h7,11H,4-6,8-10H2,1-3H3
InChIKeyZNOMNFAFXAQWOR-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.38
Rot. Bonds5

About N-methyl-N-[(4-methylsulfanylcyclohex-3-en-1-yl)methyl]propan-1-amine

N-methyl-N-[(4-methylsulfanylcyclohex-3-en-1-yl)methyl]propan-1-amine (PubChem CID 168971293) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is N-methyl-N-[(4-methylsulfanylcyclohex-3-en-1-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-N-[(4-methylsulfanylcyclohex-3-en-1-yl)methyl]propan-1-amine
PubChem CID168971293
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC NameN-methyl-N-[(4-methylsulfanylcyclohex-3-en-1-yl)methyl]propan-1-amine
SMILESCCCN(C)CC1CC=C(SC)CC1
InChIInChI=1S/C12H23NS/c1-4-9-13(2)10-11-5-7-12(14-3)8-6-11/h7,11H,4-6,8-10H2,1-3H3
InChIKeyZNOMNFAFXAQWOR-UHFFFAOYSA-N
XLogP3.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-Diethyl-2-{[2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]sulfanyl}ethan-1-amine
CID 338090
(3aS,5R,7aS)-2,5-dimethyl-6-(methylthio)-2,3,3a,4,5,7a-hexahydro-1H-isoindole
CID 641985
(4aR,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline
CID 641986
(3aR,5R,7aS)-2,5-dimethyl-6-methylsulfanyl-1,3,3a,4,5,7a-hexahydroisoindole
CID 21575946
(4aS,6R,8aS)-2,6-dimethyl-7-methylsulfanyl-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline
CID 21575951
1-methyl-4-[(2R)-2-methyl-2,3-dihydrothiophen-5-yl]azepane
CID 68343980
2-ethyl-6-methylsulfanyl-3,4,8,8a-tetrahydro-1H-isoquinoline
CID 89514073
1-[(6-Methylsulfanylcyclohex-2-en-1-yl)methyl]pyrrolidine
CID 141779458
(Z)-N,N,3-trimethyl-4-methylsulfanylhept-4-en-1-amine
CID 143782135
N,N-dimethyl-1-(4-methylsulfanylcyclohex-3-en-1-yl)methanamine
CID 170193414
N-(cyclohex-3-en-1-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 61948786
N-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine
CID 63981701

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methylsulfanylcyclohex-3-en-1-yl)methyl]propan-1-amine?
The IUPAC name of N-methyl-N-[(4-methylsulfanylcyclohex-3-en-1-yl)methyl]propan-1-amine (CID 168971293) is N-methyl-N-[(4-methylsulfanylcyclohex-3-en-1-yl)methyl]propan-1-amine.
What is the SMILES notation for N-methyl-N-[(4-methylsulfanylcyclohex-3-en-1-yl)methyl]propan-1-amine?
The canonical SMILES for N-methyl-N-[(4-methylsulfanylcyclohex-3-en-1-yl)methyl]propan-1-amine is CCCN(C)CC1CC=C(SC)CC1.
What is the InChIKey of N-methyl-N-[(4-methylsulfanylcyclohex-3-en-1-yl)methyl]propan-1-amine?
The InChIKey is ZNOMNFAFXAQWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-4-9-13(2)10-11-5-7-12(14-3)8-6-11/h7,11H,4-6,8-10H2,1-3H3.
What are the key properties of N-methyl-N-[(4-methylsulfanylcyclohex-3-en-1-yl)methyl]propan-1-amine?
N-methyl-N-[(4-methylsulfanylcyclohex-3-en-1-yl)methyl]propan-1-amine has a molecular weight of 213.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methylsulfanylcyclohex-3-en-1-yl)methyl]propan-1-amine is sourced from PubChem (CID 168971293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).