N-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine

C18H30ClNS — CID 102763864

IUPACN-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine
SMILESCCCCC1CCC(C(NCC)c2cc(C)c(Cl)s2)CC1
InChIInChI=1S/C18H30ClNS/c1-4-6-7-14-8-10-15(11-9-14)17(20-5-2)16-12-13(3)18(19)21-16/h12,14-15,17,20H,4-11H2,1-3H3
InChIKeyHOCPGBFMYAMDRK-UHFFFAOYSA-N
MW327.97 g/mol
LogP6.36
Rot. Bonds7

About N-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine

N-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 102763864) has the molecular formula C18H30ClNS and a molecular weight of 327.97 g/mol. Its IUPAC name is N-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine
PubChem CID102763864
Molecular FormulaC18H30ClNS
Molecular Weight327.97 g/mol
Exact Mass327.18
IUPAC NameN-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine
SMILESCCCCC1CCC(C(NCC)c2cc(C)c(Cl)s2)CC1
InChIInChI=1S/C18H30ClNS/c1-4-6-7-14-8-10-15(11-9-14)17(20-5-2)16-12-13(3)18(19)21-16/h12,14-15,17,20H,4-11H2,1-3H3
InChIKeyHOCPGBFMYAMDRK-UHFFFAOYSA-N
XLogP6.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.97
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[(5-chloro-4-methylthiophen-2-yl)-cyclopropylmethyl]ethanamine
CID 102763969
N-[(5-bromothiophen-2-yl)-(4-butylcyclohexyl)methyl]ethanamine
CID 63501873
1-(5-bromo-4-methylthiophen-2-yl)-1-(4-butylcyclohexyl)-N-methylmethanamine
CID 79991749
N-[(4-bromo-5-chlorothiophen-2-yl)-cyclopentylmethyl]ethanamine
CID 102828558
1-(4-butylcyclohexyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 80532961
N-[(3-chloro-4-methylphenyl)-(4-propylcyclohexyl)methyl]ethanamine
CID 107560350
N-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine
CID 105010508
1-(5-chloro-4-methylthiophen-2-yl)-N-ethyldecan-1-amine
CID 102764036
1-(3-bromo-5-methylthiophen-2-yl)-1-(4-butylcyclohexyl)-N-methylmethanamine
CID 65279032
N-[cyclopropyl-[5-(3,4-dichlorophenyl)thiophen-2-yl]methyl]ethanamine
CID 43288281
N-[(5-chloro-4-methylthiophen-2-yl)-(2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine
CID 102764052
N-[cyclopropyl-[5-(2-methylphenyl)thiophen-2-yl]methyl]ethanamine
CID 43288356

Frequently Asked Questions

What is the IUPAC name of N-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine (CID 102763864) is N-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine is CCCCC1CCC(C(NCC)c2cc(C)c(Cl)s2)CC1.
What is the InChIKey of N-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is HOCPGBFMYAMDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClNS/c1-4-6-7-14-8-10-15(11-9-14)17(20-5-2)16-12-13(3)18(19)21-16/h12,14-15,17,20H,4-11H2,1-3H3.
What are the key properties of N-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine?
N-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 327.97 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 102763864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).