N-[4-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]propanamide;hydrochloride

C16H20Cl2N2OS — CID 47030478

IUPACN-[4-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]propanamide;hydrochloride
SMILESCCC(=O)Nc1ccc(C(C)NCc2ccc(Cl)s2)cc1.Cl
InChIInChI=1S/C16H19ClN2OS.ClH/c1-3-16(20)19-13-6-4-12(5-7-13)11(2)18-10-14-8-9-15(17)21-14;/h4-9,11,18H,3,10H2,1-2H3,(H,19,20);1H
InChIKeyXHPKTPPRSZKPCH-UHFFFAOYSA-N
MW359.32 g/mol
LogP5.02
Rot. Bonds6

About N-[4-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]propanamide;hydrochloride

N-[4-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]propanamide;hydrochloride (PubChem CID 47030478) has the molecular formula C16H20Cl2N2OS and a molecular weight of 359.32 g/mol. Its IUPAC name is N-[4-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]propanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]propanamide;hydrochloride
PubChem CID47030478
Molecular FormulaC16H20Cl2N2OS
Molecular Weight359.32 g/mol
Exact Mass358.07
IUPAC NameN-[4-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]propanamide;hydrochloride
SMILESCCC(=O)Nc1ccc(C(C)NCc2ccc(Cl)s2)cc1.Cl
InChIInChI=1S/C16H19ClN2OS.ClH/c1-3-16(20)19-13-6-4-12(5-7-13)11(2)18-10-14-8-9-15(17)21-14;/h4-9,11,18H,3,10H2,1-2H3,(H,19,20);1H
InChIKeyXHPKTPPRSZKPCH-UHFFFAOYSA-N
XLogP5.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.32
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81356848
N-[(5-chlorothiophen-2-yl)methyl]-1-phenylethanamine
CID 43179335
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-phenylethanamine
CID 28564868
N-[3-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]acetamide
CID 43096448
N-[4-[1-[(2-hydroxyphenyl)methylamino]ethyl]phenyl]propanamide
CID 47091161
N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(diethylaminosulfanyl)phenyl]ethanamine
CID 142506310
N-[4-[1-(methylamino)ethyl]phenyl]propanamide
CID 43507580
N-[4-[1-(4-chlorophenyl)ethylamino]phenyl]propanamide
CID 43720632
N-[4-[1-[(2-chloroacetyl)amino]ethyl]phenyl]propanamide
CID 154832906
N-[4-[(1R)-1-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethyl]phenyl]propanamide
CID 95180705
N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-3-ylethanamine
CID 62841664
N-(4-chlorophenyl)-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9336008

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]propanamide;hydrochloride?
The IUPAC name of N-[4-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]propanamide;hydrochloride (CID 47030478) is N-[4-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]propanamide;hydrochloride.
What is the SMILES notation for N-[4-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]propanamide;hydrochloride?
The canonical SMILES for N-[4-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]propanamide;hydrochloride is CCC(=O)Nc1ccc(C(C)NCc2ccc(Cl)s2)cc1.Cl.
What is the InChIKey of N-[4-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]propanamide;hydrochloride?
The InChIKey is XHPKTPPRSZKPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS.ClH/c1-3-16(20)19-13-6-4-12(5-7-13)11(2)18-10-14-8-9-15(17)21-14;/h4-9,11,18H,3,10H2,1-2H3,(H,19,20);1H.
What are the key properties of N-[4-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]propanamide;hydrochloride?
N-[4-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]propanamide;hydrochloride has a molecular weight of 359.32 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]propanamide;hydrochloride is sourced from PubChem (CID 47030478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).