N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-1-phenylbutan-1-amine

C16H20ClNS — CID 43232185

IUPACN-[(5-chlorothiophen-2-yl)methyl]-3-methyl-1-phenylbutan-1-amine
SMILESCC(C)CC(NCc1ccc(Cl)s1)c1ccccc1
InChIInChI=1S/C16H20ClNS/c1-12(2)10-15(13-6-4-3-5-7-13)18-11-14-8-9-16(17)19-14/h3-9,12,15,18H,10-11H2,1-2H3
InChIKeyNMFOPBACXRWGSO-UHFFFAOYSA-N
MW293.86 g/mol
LogP5.28
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-1-phenylbutan-1-amine

N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-1-phenylbutan-1-amine (PubChem CID 43232185) has the molecular formula C16H20ClNS and a molecular weight of 293.86 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-3-methyl-1-phenylbutan-1-amine
PubChem CID43232185
Molecular FormulaC16H20ClNS
Molecular Weight293.86 g/mol
Exact Mass293.10
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-3-methyl-1-phenylbutan-1-amine
SMILESCC(C)CC(NCc1ccc(Cl)s1)c1ccccc1
InChIInChI=1S/C16H20ClNS/c1-12(2)10-15(13-6-4-3-5-7-13)18-11-14-8-9-16(17)19-14/h3-9,12,15,18H,10-11H2,1-2H3
InChIKeyNMFOPBACXRWGSO-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.86
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-1-phenylethanamine
CID 43179335
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-phenylethanamine
CID 28564868
N-[(5-ethylthiophen-2-yl)methyl]-1-phenylpropan-1-amine
CID 62305737
5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile
CID 79544750
3-methyl-N-[(4-methylphenyl)methyl]-1-phenylbutan-1-amine
CID 43080193
1-phenyl-N-[[5-[(1-phenylethylamino)methyl]thiophen-2-yl]methyl]ethanamine
CID 78022429
(1R)-N-[(5-chlorothiophen-2-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 28653095
N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43182699
(1R)-1-(3-bromophenyl)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
CID 81382627
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 28655921
(1R)-N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 28683186
N-[(5-chlorothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 43181722

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-1-phenylbutan-1-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-1-phenylbutan-1-amine (CID 43232185) is N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-1-phenylbutan-1-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-1-phenylbutan-1-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-1-phenylbutan-1-amine is CC(C)CC(NCc1ccc(Cl)s1)c1ccccc1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-1-phenylbutan-1-amine?
The InChIKey is NMFOPBACXRWGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNS/c1-12(2)10-15(13-6-4-3-5-7-13)18-11-14-8-9-16(17)19-14/h3-9,12,15,18H,10-11H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-1-phenylbutan-1-amine?
N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-1-phenylbutan-1-amine has a molecular weight of 293.86 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-1-phenylbutan-1-amine is sourced from PubChem (CID 43232185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).