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

C17H23NS — CID 107876117

IUPAC3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylbutan-1-amine
SMILESCc1ccc(CNCC(c2ccccc2)C(C)C)s1
InChIInChI=1S/C17H23NS/c1-13(2)17(15-7-5-4-6-8-15)12-18-11-16-10-9-14(3)19-16/h4-10,13,17-18H,11-12H2,1-3H3
InChIKeyNDCPXNLBGZKKLO-UHFFFAOYSA-N
MW273.44 g/mol
LogP4.59
Rot. Bonds6

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

3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylbutan-1-amine (PubChem CID 107876117) has the molecular formula C17H23NS and a molecular weight of 273.44 g/mol. Its IUPAC name is 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylbutan-1-amine
PubChem CID107876117
Molecular FormulaC17H23NS
Molecular Weight273.44 g/mol
Exact Mass273.16
IUPAC Name3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylbutan-1-amine
SMILESCc1ccc(CNCC(c2ccccc2)C(C)C)s1
InChIInChI=1S/C17H23NS/c1-13(2)17(15-7-5-4-6-8-15)12-18-11-16-10-9-14(3)19-16/h4-10,13,17-18H,11-12H2,1-3H3
InChIKeyNDCPXNLBGZKKLO-UHFFFAOYSA-N
XLogP4.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine
CID 107876038
(1R)-2-[(5-methylthiophen-2-yl)methylamino]-1-phenylethanol
CID 7248561
3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-phenylbutan-1-amine
CID 103617029
2,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butan-1-amine
CID 64571063
N-[(5-methylthiophen-2-yl)methyl]-1-phenylethanamine
CID 4715520
3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine
CID 112555984
2-methyl-N-[(5-methylthiophen-2-yl)methyl]pentan-1-amine
CID 62054518
N-[(2-chlorophenyl)methyl]-3-methyl-2-phenylbutan-1-amine
CID 107875777
4-methyl-1-[(5-methylthiophen-2-yl)methylamino]pentan-2-ol
CID 103631692
4-methyl-5-[(5-methylthiophen-2-yl)methylamino]pentan-2-ol
CID 111448862
1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine
CID 62056567
4-methyl-N-(3-methyl-2-phenylbutyl)pentan-1-amine
CID 107876045

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylbutan-1-amine?
The IUPAC name of 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylbutan-1-amine (CID 107876117) is 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylbutan-1-amine.
What is the SMILES notation for 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylbutan-1-amine?
The canonical SMILES for 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylbutan-1-amine is Cc1ccc(CNCC(c2ccccc2)C(C)C)s1.
What is the InChIKey of 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylbutan-1-amine?
The InChIKey is NDCPXNLBGZKKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NS/c1-13(2)17(15-7-5-4-6-8-15)12-18-11-16-10-9-14(3)19-16/h4-10,13,17-18H,11-12H2,1-3H3.
What are the key properties of 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylbutan-1-amine?
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylbutan-1-amine has a molecular weight of 273.44 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylbutan-1-amine is sourced from PubChem (CID 107876117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).