N-[(4-cyclohex-2-en-1-ylsulfanylphenyl)methyl]cyclopropanamine

C16H21NS — CID 114620848

IUPACN-[(4-cyclohex-2-en-1-ylsulfanylphenyl)methyl]cyclopropanamine
SMILESC1=CC(Sc2ccc(CNC3CC3)cc2)CCC1
InChIInChI=1S/C16H21NS/c1-2-4-15(5-3-1)18-16-10-6-13(7-11-16)12-17-14-8-9-14/h2,4,6-7,10-11,14-15,17H,1,3,5,8-9,12H2
InChIKeyLDBRUZQXRTVNAF-UHFFFAOYSA-N
MW259.42 g/mol
LogP4.14
Rot. Bonds5

About N-[(4-cyclohex-2-en-1-ylsulfanylphenyl)methyl]cyclopropanamine

N-[(4-cyclohex-2-en-1-ylsulfanylphenyl)methyl]cyclopropanamine (PubChem CID 114620848) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is N-[(4-cyclohex-2-en-1-ylsulfanylphenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(4-cyclohex-2-en-1-ylsulfanylphenyl)methyl]cyclopropanamine
PubChem CID114620848
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC NameN-[(4-cyclohex-2-en-1-ylsulfanylphenyl)methyl]cyclopropanamine
SMILESC1=CC(Sc2ccc(CNC3CC3)cc2)CCC1
InChIInChI=1S/C16H21NS/c1-2-4-15(5-3-1)18-16-10-6-13(7-11-16)12-17-14-8-9-14/h2,4,6-7,10-11,14-15,17H,1,3,5,8-9,12H2
InChIKeyLDBRUZQXRTVNAF-UHFFFAOYSA-N
XLogP4.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine
CID 114620825
N-[(4-phenylsulfanylphenyl)methyl]cyclopropanamine
CID 63805737
(1S)-N-[(4-fluorophenyl)methyl]cyclohex-2-en-1-amine
CID 122395364
N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 55240005
N-[(4-methylsulfanylphenyl)methyl]cycloheptanamine
CID 4722425
[4-[(cyclohex-2-en-1-ylamino)methyl]phenyl]methanol
CID 107908377
N-[(4-cyclopentyloxyphenyl)methyl]cyclopropanamine
CID 39248013
N-[[4-(2-methylpropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 63807786
4-[(cyclohex-2-en-1-ylamino)methyl]phenol
CID 103953716
N-[(4-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65081377
4-[[4-(hydroxymethyl)phenyl]methylamino]cyclohexan-1-ol
CID 107229822
N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)phenyl]methyl]cyclopropanamine
CID 65319734

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohex-2-en-1-ylsulfanylphenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(4-cyclohex-2-en-1-ylsulfanylphenyl)methyl]cyclopropanamine (CID 114620848) is N-[(4-cyclohex-2-en-1-ylsulfanylphenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(4-cyclohex-2-en-1-ylsulfanylphenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(4-cyclohex-2-en-1-ylsulfanylphenyl)methyl]cyclopropanamine is C1=CC(Sc2ccc(CNC3CC3)cc2)CCC1.
What is the InChIKey of N-[(4-cyclohex-2-en-1-ylsulfanylphenyl)methyl]cyclopropanamine?
The InChIKey is LDBRUZQXRTVNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-2-4-15(5-3-1)18-16-10-6-13(7-11-16)12-17-14-8-9-14/h2,4,6-7,10-11,14-15,17H,1,3,5,8-9,12H2.
What are the key properties of N-[(4-cyclohex-2-en-1-ylsulfanylphenyl)methyl]cyclopropanamine?
N-[(4-cyclohex-2-en-1-ylsulfanylphenyl)methyl]cyclopropanamine has a molecular weight of 259.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohex-2-en-1-ylsulfanylphenyl)methyl]cyclopropanamine is sourced from PubChem (CID 114620848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).