N-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine

C17H20ClNS — CID 79347427

IUPACN-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC=Cc1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H20ClNS/c1-13(2)12-19-11-3-4-16-9-10-17(20-16)14-5-7-15(18)8-6-14/h3-10,13,19H,11-12H2,1-2H3
InChIKeySYHOPZNOCPLLPK-UHFFFAOYSA-N
MW305.87 g/mol
LogP5.33
Rot. Bonds6

About N-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine

N-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine (PubChem CID 79347427) has the molecular formula C17H20ClNS and a molecular weight of 305.87 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine
PubChem CID79347427
Molecular FormulaC17H20ClNS
Molecular Weight305.87 g/mol
Exact Mass305.10
IUPAC NameN-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC=Cc1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H20ClNS/c1-13(2)12-19-11-3-4-16-9-10-17(20-16)14-5-7-15(18)8-6-14/h3-10,13,19H,11-12H2,1-2H3
InChIKeySYHOPZNOCPLLPK-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 ≤ 500305.87
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine (CID 79347427) is N-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine is CC(C)CNCC=Cc1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of N-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine?
The InChIKey is SYHOPZNOCPLLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNS/c1-13(2)12-19-11-3-4-16-9-10-17(20-16)14-5-7-15(18)8-6-14/h3-10,13,19H,11-12H2,1-2H3.
What are the key properties of N-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine?
N-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine has a molecular weight of 305.87 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-[3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79347427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).