3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine

C17H20ClNS — CID 79340730

IUPAC3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine
SMILESCC(=Cc1ccc(-c2cccc(Cl)c2)s1)CNC(C)C
InChIInChI=1S/C17H20ClNS/c1-12(2)19-11-13(3)9-16-7-8-17(20-16)14-5-4-6-15(18)10-14/h4-10,12,19H,11H2,1-3H3
InChIKeyQQSRWWBCQDNUEE-UHFFFAOYSA-N
MW305.87 g/mol
LogP5.47
Rot. Bonds5

About 3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine

3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine (PubChem CID 79340730) has the molecular formula C17H20ClNS and a molecular weight of 305.87 g/mol. Its IUPAC name is 3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine.

Molecular Properties

Compound Name3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine
PubChem CID79340730
Molecular FormulaC17H20ClNS
Molecular Weight305.87 g/mol
Exact Mass305.10
IUPAC Name3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine
SMILESCC(=Cc1ccc(-c2cccc(Cl)c2)s1)CNC(C)C
InChIInChI=1S/C17H20ClNS/c1-12(2)19-11-13(3)9-16-7-8-17(20-16)14-5-4-6-15(18)10-14/h4-10,12,19H,11H2,1-3H3
InChIKeyQQSRWWBCQDNUEE-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.87
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine?
The IUPAC name of 3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine (CID 79340730) is 3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine.
What is the SMILES notation for 3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine?
The canonical SMILES for 3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine is CC(=Cc1ccc(-c2cccc(Cl)c2)s1)CNC(C)C.
What is the InChIKey of 3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine?
The InChIKey is QQSRWWBCQDNUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNS/c1-12(2)19-11-13(3)9-16-7-8-17(20-16)14-5-4-6-15(18)10-14/h4-10,12,19H,11H2,1-3H3.
What are the key properties of 3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine?
3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine has a molecular weight of 305.87 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chlorophenyl)thiophen-2-yl]-2-methyl-N-propan-2-ylprop-2-en-1-amine is sourced from PubChem (CID 79340730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).