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

C17H27NS — CID 80722369

IUPAC3-methyl-N-[(2-methylthiolan-2-yl)methyl]-1-phenylbutan-1-amine
SMILESCC(C)CC(NCC1(C)CCCS1)c1ccccc1
InChIInChI=1S/C17H27NS/c1-14(2)12-16(15-8-5-4-6-9-15)18-13-17(3)10-7-11-19-17/h4-6,8-9,14,16,18H,7,10-13H2,1-3H3
InChIKeyMJQQSCQPTJABPD-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.65
Rot. Bonds6

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

3-methyl-N-[(2-methylthiolan-2-yl)methyl]-1-phenylbutan-1-amine (PubChem CID 80722369) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 3-methyl-N-[(2-methylthiolan-2-yl)methyl]-1-phenylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[(2-methylthiolan-2-yl)methyl]-1-phenylbutan-1-amine
PubChem CID80722369
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name3-methyl-N-[(2-methylthiolan-2-yl)methyl]-1-phenylbutan-1-amine
SMILESCC(C)CC(NCC1(C)CCCS1)c1ccccc1
InChIInChI=1S/C17H27NS/c1-14(2)12-16(15-8-5-4-6-9-15)18-13-17(3)10-7-11-19-17/h4-6,8-9,14,16,18H,7,10-13H2,1-3H3
InChIKeyMJQQSCQPTJABPD-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-methylthiolan-2-yl)methyl]-1-phenylpropan-1-amine
CID 80527869
N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine
CID 80527826
N-[(2-methylthiolan-2-yl)methyl]-1-phenyl-1-pyridin-2-ylmethanamine
CID 80726511
1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
CID 80527896
2-methyl-N-[(2-methylthiolan-2-yl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 80722107
1-(furan-3-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
CID 80725439
2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 80721632
2-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]naphthalen-1-ol
CID 80725546
1-[(3-methyl-1-phenylbutyl)amino]propan-2-ol
CID 43499366
N-[(2-methylthiolan-2-yl)methyl]pentan-3-amine
CID 80726960
N-methyl-4-[(1R)-1-[[(2S)-2-methylthiolan-2-yl]methylamino]ethyl]benzenesulfonamide
CID 97323688
N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 80726555

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2-methylthiolan-2-yl)methyl]-1-phenylbutan-1-amine?
The IUPAC name of 3-methyl-N-[(2-methylthiolan-2-yl)methyl]-1-phenylbutan-1-amine (CID 80722369) is 3-methyl-N-[(2-methylthiolan-2-yl)methyl]-1-phenylbutan-1-amine.
What is the SMILES notation for 3-methyl-N-[(2-methylthiolan-2-yl)methyl]-1-phenylbutan-1-amine?
The canonical SMILES for 3-methyl-N-[(2-methylthiolan-2-yl)methyl]-1-phenylbutan-1-amine is CC(C)CC(NCC1(C)CCCS1)c1ccccc1.
What is the InChIKey of 3-methyl-N-[(2-methylthiolan-2-yl)methyl]-1-phenylbutan-1-amine?
The InChIKey is MJQQSCQPTJABPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-14(2)12-16(15-8-5-4-6-9-15)18-13-17(3)10-7-11-19-17/h4-6,8-9,14,16,18H,7,10-13H2,1-3H3.
What are the key properties of 3-methyl-N-[(2-methylthiolan-2-yl)methyl]-1-phenylbutan-1-amine?
3-methyl-N-[(2-methylthiolan-2-yl)methyl]-1-phenylbutan-1-amine has a molecular weight of 277.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2-methylthiolan-2-yl)methyl]-1-phenylbutan-1-amine is sourced from PubChem (CID 80722369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).