N-[(4-tert-butylcyclohexyl)methyl]-1-thiophen-2-ylbutan-1-amine

C19H33NS — CID 104575012

IUPACN-[(4-tert-butylcyclohexyl)methyl]-1-thiophen-2-ylbutan-1-amine
SMILESCCCC(NCC1CCC(C(C)(C)C)CC1)c1cccs1
InChIInChI=1S/C19H33NS/c1-5-7-17(18-8-6-13-21-18)20-14-15-9-11-16(12-10-15)19(2,3)4/h6,8,13,15-17,20H,5,7,9-12,14H2,1-4H3
InChIKeyOHSFOSMNOLWDOD-UHFFFAOYSA-N
MW307.55 g/mol
LogP6.03
Rot. Bonds6

About N-[(4-tert-butylcyclohexyl)methyl]-1-thiophen-2-ylbutan-1-amine

N-[(4-tert-butylcyclohexyl)methyl]-1-thiophen-2-ylbutan-1-amine (PubChem CID 104575012) has the molecular formula C19H33NS and a molecular weight of 307.55 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexyl)methyl]-1-thiophen-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-tert-butylcyclohexyl)methyl]-1-thiophen-2-ylbutan-1-amine
PubChem CID104575012
Molecular FormulaC19H33NS
Molecular Weight307.55 g/mol
Exact Mass307.23
IUPAC NameN-[(4-tert-butylcyclohexyl)methyl]-1-thiophen-2-ylbutan-1-amine
SMILESCCCC(NCC1CCC(C(C)(C)C)CC1)c1cccs1
InChIInChI=1S/C19H33NS/c1-5-7-17(18-8-6-13-21-18)20-14-15-9-11-16(12-10-15)19(2,3)4/h6,8,13,15-17,20H,5,7,9-12,14H2,1-4H3
InChIKeyOHSFOSMNOLWDOD-UHFFFAOYSA-N
XLogP6.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.55
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]-1-thiophen-2-ylbutan-1-amine?
The IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]-1-thiophen-2-ylbutan-1-amine (CID 104575012) is N-[(4-tert-butylcyclohexyl)methyl]-1-thiophen-2-ylbutan-1-amine.
What is the SMILES notation for N-[(4-tert-butylcyclohexyl)methyl]-1-thiophen-2-ylbutan-1-amine?
The canonical SMILES for N-[(4-tert-butylcyclohexyl)methyl]-1-thiophen-2-ylbutan-1-amine is CCCC(NCC1CCC(C(C)(C)C)CC1)c1cccs1.
What is the InChIKey of N-[(4-tert-butylcyclohexyl)methyl]-1-thiophen-2-ylbutan-1-amine?
The InChIKey is OHSFOSMNOLWDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NS/c1-5-7-17(18-8-6-13-21-18)20-14-15-9-11-16(12-10-15)19(2,3)4/h6,8,13,15-17,20H,5,7,9-12,14H2,1-4H3.
What are the key properties of N-[(4-tert-butylcyclohexyl)methyl]-1-thiophen-2-ylbutan-1-amine?
N-[(4-tert-butylcyclohexyl)methyl]-1-thiophen-2-ylbutan-1-amine has a molecular weight of 307.55 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylcyclohexyl)methyl]-1-thiophen-2-ylbutan-1-amine is sourced from PubChem (CID 104575012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).