N-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propylcycloheptan-1-amine

C18H31NS — CID 65091722

IUPACN-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(NC(C)Cc2ccc(C)s2)CC1
InChIInChI=1S/C18H31NS/c1-4-6-16-7-5-8-17(11-10-16)19-14(2)13-18-12-9-15(3)20-18/h9,12,14,16-17,19H,4-8,10-11,13H2,1-3H3
InChIKeyLODXLBKWQINOFV-UHFFFAOYSA-N
MW293.52 g/mol
LogP5.33
Rot. Bonds6

About N-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propylcycloheptan-1-amine

N-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propylcycloheptan-1-amine (PubChem CID 65091722) has the molecular formula C18H31NS and a molecular weight of 293.52 g/mol. Its IUPAC name is N-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propylcycloheptan-1-amine.

Molecular Properties

Compound NameN-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propylcycloheptan-1-amine
PubChem CID65091722
Molecular FormulaC18H31NS
Molecular Weight293.52 g/mol
Exact Mass293.22
IUPAC NameN-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(NC(C)Cc2ccc(C)s2)CC1
InChIInChI=1S/C18H31NS/c1-4-6-16-7-5-8-17(11-10-16)19-14(2)13-18-12-9-15(3)20-18/h9,12,14,16-17,19H,4-8,10-11,13H2,1-3H3
InChIKeyLODXLBKWQINOFV-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propylcycloheptan-1-amine?
The IUPAC name of N-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propylcycloheptan-1-amine (CID 65091722) is N-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propylcycloheptan-1-amine.
What is the SMILES notation for N-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propylcycloheptan-1-amine?
The canonical SMILES for N-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propylcycloheptan-1-amine is CCCC1CCCC(NC(C)Cc2ccc(C)s2)CC1.
What is the InChIKey of N-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propylcycloheptan-1-amine?
The InChIKey is LODXLBKWQINOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NS/c1-4-6-16-7-5-8-17(11-10-16)19-14(2)13-18-12-9-15(3)20-18/h9,12,14,16-17,19H,4-8,10-11,13H2,1-3H3.
What are the key properties of N-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propylcycloheptan-1-amine?
N-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propylcycloheptan-1-amine has a molecular weight of 293.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methylthiophen-2-yl)propan-2-yl]-4-propylcycloheptan-1-amine is sourced from PubChem (CID 65091722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).