1-(2-methylthiolan-2-yl)-4-phenyl-N-propylbutan-1-amine

C18H29NS — CID 105139897

IUPAC1-(2-methylthiolan-2-yl)-4-phenyl-N-propylbutan-1-amine
SMILESCCCNC(CCCc1ccccc1)C1(C)CCCS1
InChIInChI=1S/C18H29NS/c1-3-14-19-17(18(2)13-8-15-20-18)12-7-11-16-9-5-4-6-10-16/h4-6,9-10,17,19H,3,7-8,11-15H2,1-2H3
InChIKeyIUMJACGNLKISFS-UHFFFAOYSA-N
MW291.50 g/mol
LogP4.66
Rot. Bonds8

About 1-(2-methylthiolan-2-yl)-4-phenyl-N-propylbutan-1-amine

1-(2-methylthiolan-2-yl)-4-phenyl-N-propylbutan-1-amine (PubChem CID 105139897) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is 1-(2-methylthiolan-2-yl)-4-phenyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2-methylthiolan-2-yl)-4-phenyl-N-propylbutan-1-amine
PubChem CID105139897
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC Name1-(2-methylthiolan-2-yl)-4-phenyl-N-propylbutan-1-amine
SMILESCCCNC(CCCc1ccccc1)C1(C)CCCS1
InChIInChI=1S/C18H29NS/c1-3-14-19-17(18(2)13-8-15-20-18)12-7-11-16-9-5-4-6-10-16/h4-6,9-10,17,19H,3,7-8,11-15H2,1-2H3
InChIKeyIUMJACGNLKISFS-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethylsulfonyl-1-(2-methylthiolan-2-yl)-N-propylbutan-1-amine
CID 105152690
1-(2-methylthiolan-2-yl)-3-phenylpropan-1-amine
CID 105094059
1-(2-methylthiolan-2-yl)-N-propylhex-4-yn-1-amine
CID 105181599
1-(2-methyloxan-2-yl)-3-phenyl-N-propylpropan-1-amine
CID 80684951
N-[2-cyclopropyl-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine
CID 105152948
1-(2,2-dimethylcyclopropyl)-4-phenyl-N-propylbutan-1-amine
CID 107004361
N-ethyl-1-(2-methylthiolan-2-yl)-3-thiophen-3-ylpropan-1-amine
CID 105147773
N-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine
CID 105117632
N-methyl-1-(2-methylthiolan-2-yl)hexan-1-amine
CID 105129851
N-[(2-methylthiolan-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 105100681
N-[2-(5-bromo-2-pyridinyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine
CID 105181053
[1-(1-methylcyclopropyl)-4-phenylbutyl]hydrazine
CID 105253238

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylthiolan-2-yl)-4-phenyl-N-propylbutan-1-amine?
The IUPAC name of 1-(2-methylthiolan-2-yl)-4-phenyl-N-propylbutan-1-amine (CID 105139897) is 1-(2-methylthiolan-2-yl)-4-phenyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2-methylthiolan-2-yl)-4-phenyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(2-methylthiolan-2-yl)-4-phenyl-N-propylbutan-1-amine is CCCNC(CCCc1ccccc1)C1(C)CCCS1.
What is the InChIKey of 1-(2-methylthiolan-2-yl)-4-phenyl-N-propylbutan-1-amine?
The InChIKey is IUMJACGNLKISFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-3-14-19-17(18(2)13-8-15-20-18)12-7-11-16-9-5-4-6-10-16/h4-6,9-10,17,19H,3,7-8,11-15H2,1-2H3.
What are the key properties of 1-(2-methylthiolan-2-yl)-4-phenyl-N-propylbutan-1-amine?
1-(2-methylthiolan-2-yl)-4-phenyl-N-propylbutan-1-amine has a molecular weight of 291.50 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylthiolan-2-yl)-4-phenyl-N-propylbutan-1-amine is sourced from PubChem (CID 105139897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).