N-[[4-tert-butyl-2-(3-methylthiophen-2-yl)cyclohexyl]methyl]cyclopropanamine

C19H31NS — CID 81023751

IUPACN-[[4-tert-butyl-2-(3-methylthiophen-2-yl)cyclohexyl]methyl]cyclopropanamine
SMILESCc1ccsc1C1CC(C(C)(C)C)CCC1CNC1CC1
InChIInChI=1S/C19H31NS/c1-13-9-10-21-18(13)17-11-15(19(2,3)4)6-5-14(17)12-20-16-7-8-16/h9-10,14-17,20H,5-8,11-12H2,1-4H3
InChIKeyOCFXXGSISCNHLF-UHFFFAOYSA-N
MW305.53 g/mol
LogP5.35
Rot. Bonds4

About N-[[4-tert-butyl-2-(3-methylthiophen-2-yl)cyclohexyl]methyl]cyclopropanamine

N-[[4-tert-butyl-2-(3-methylthiophen-2-yl)cyclohexyl]methyl]cyclopropanamine (PubChem CID 81023751) has the molecular formula C19H31NS and a molecular weight of 305.53 g/mol. Its IUPAC name is N-[[4-tert-butyl-2-(3-methylthiophen-2-yl)cyclohexyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-tert-butyl-2-(3-methylthiophen-2-yl)cyclohexyl]methyl]cyclopropanamine
PubChem CID81023751
Molecular FormulaC19H31NS
Molecular Weight305.53 g/mol
Exact Mass305.22
IUPAC NameN-[[4-tert-butyl-2-(3-methylthiophen-2-yl)cyclohexyl]methyl]cyclopropanamine
SMILESCc1ccsc1C1CC(C(C)(C)C)CCC1CNC1CC1
InChIInChI=1S/C19H31NS/c1-13-9-10-21-18(13)17-11-15(19(2,3)4)6-5-14(17)12-20-16-7-8-16/h9-10,14-17,20H,5-8,11-12H2,1-4H3
InChIKeyOCFXXGSISCNHLF-UHFFFAOYSA-N
XLogP5.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.53
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-tert-butyl-2-(3-methylthiophen-2-yl)cyclohexyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-tert-butyl-2-(3-methylthiophen-2-yl)cyclohexyl]methyl]cyclopropanamine (CID 81023751) is N-[[4-tert-butyl-2-(3-methylthiophen-2-yl)cyclohexyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-tert-butyl-2-(3-methylthiophen-2-yl)cyclohexyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-tert-butyl-2-(3-methylthiophen-2-yl)cyclohexyl]methyl]cyclopropanamine is Cc1ccsc1C1CC(C(C)(C)C)CCC1CNC1CC1.
What is the InChIKey of N-[[4-tert-butyl-2-(3-methylthiophen-2-yl)cyclohexyl]methyl]cyclopropanamine?
The InChIKey is OCFXXGSISCNHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NS/c1-13-9-10-21-18(13)17-11-15(19(2,3)4)6-5-14(17)12-20-16-7-8-16/h9-10,14-17,20H,5-8,11-12H2,1-4H3.
What are the key properties of N-[[4-tert-butyl-2-(3-methylthiophen-2-yl)cyclohexyl]methyl]cyclopropanamine?
N-[[4-tert-butyl-2-(3-methylthiophen-2-yl)cyclohexyl]methyl]cyclopropanamine has a molecular weight of 305.53 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-tert-butyl-2-(3-methylthiophen-2-yl)cyclohexyl]methyl]cyclopropanamine is sourced from PubChem (CID 81023751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).