N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(3-methylphenyl)butan-2-amine

C17H22ClNS — CID 106042005

IUPACN-[2-(5-chlorothiophen-2-yl)ethyl]-4-(3-methylphenyl)butan-2-amine
SMILESCc1cccc(CCC(C)NCCc2ccc(Cl)s2)c1
InChIInChI=1S/C17H22ClNS/c1-13-4-3-5-15(12-13)7-6-14(2)19-11-10-16-8-9-17(18)20-16/h3-5,8-9,12,14,19H,6-7,10-11H2,1-2H3
InChIKeyCSZJEHAXUDTBOU-UHFFFAOYSA-N
MW307.89 g/mol
LogP4.86
Rot. Bonds7

About N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(3-methylphenyl)butan-2-amine

N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(3-methylphenyl)butan-2-amine (PubChem CID 106042005) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(3-methylphenyl)butan-2-amine.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)ethyl]-4-(3-methylphenyl)butan-2-amine
PubChem CID106042005
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC NameN-[2-(5-chlorothiophen-2-yl)ethyl]-4-(3-methylphenyl)butan-2-amine
SMILESCc1cccc(CCC(C)NCCc2ccc(Cl)s2)c1
InChIInChI=1S/C17H22ClNS/c1-13-4-3-5-15(12-13)7-6-14(2)19-11-10-16-8-9-17(18)20-16/h3-5,8-9,12,14,19H,6-7,10-11H2,1-2H3
InChIKeyCSZJEHAXUDTBOU-UHFFFAOYSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.89
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
4-(3-methylphenyl)-N-(3-phenylpropyl)butan-2-amine
CID 63420680
4-(3-methylphenyl)-N-[(4-methylphenyl)methyl]butan-2-amine
CID 63420838
N-(3-ethylsulfanylpropyl)-4-(3-methylphenyl)butan-2-amine
CID 114247868
4-(furan-2-yl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 62312823
1-(5-chlorothiophen-2-yl)-3-(3-methylphenyl)-N-propylpropan-1-amine
CID 105173533
4-(3-methylphenyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]butan-2-amine
CID 63238721
3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid
CID 61171891
4-(3-methylphenyl)-N-(thiophen-2-ylmethyl)butan-2-amine
CID 61169939
2-[4-(3-methylphenyl)butan-2-ylamino]ethanesulfonamide
CID 61169942
1-(5-chlorothiophen-2-yl)-N-ethyl-3-(3-methylphenyl)propan-2-amine
CID 62604502

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(3-methylphenyl)butan-2-amine?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(3-methylphenyl)butan-2-amine (CID 106042005) is N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(3-methylphenyl)butan-2-amine.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(3-methylphenyl)butan-2-amine?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(3-methylphenyl)butan-2-amine is Cc1cccc(CCC(C)NCCc2ccc(Cl)s2)c1.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(3-methylphenyl)butan-2-amine?
The InChIKey is CSZJEHAXUDTBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c1-13-4-3-5-15(12-13)7-6-14(2)19-11-10-16-8-9-17(18)20-16/h3-5,8-9,12,14,19H,6-7,10-11H2,1-2H3.
What are the key properties of N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(3-methylphenyl)butan-2-amine?
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(3-methylphenyl)butan-2-amine has a molecular weight of 307.89 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(3-methylphenyl)butan-2-amine is sourced from PubChem (CID 106042005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).