1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine

C18H29NOS — CID 106496806

IUPAC1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine
SMILESCCCNC(c1ccc(C)cc1)C(C)SCC1CCCO1
InChIInChI=1S/C18H29NOS/c1-4-11-19-18(16-9-7-14(2)8-10-16)15(3)21-13-17-6-5-12-20-17/h7-10,15,17-19H,4-6,11-13H2,1-3H3
InChIKeyKQGRCZOMMDHVFA-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.34
Rot. Bonds8

About 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine

1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine (PubChem CID 106496806) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine
PubChem CID106496806
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC Name1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine
SMILESCCCNC(c1ccc(C)cc1)C(C)SCC1CCCO1
InChIInChI=1S/C18H29NOS/c1-4-11-19-18(16-9-7-14(2)8-10-16)15(3)21-13-17-6-5-12-20-17/h7-10,15,17-19H,4-6,11-13H2,1-3H3
InChIKeyKQGRCZOMMDHVFA-UHFFFAOYSA-N
XLogP4.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopentylmethylsulfanyl)-1-(4-methylphenyl)-N-propylpropan-1-amine
CID 64627775
N-[1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 106494757
4-[(1R)-1-[[(2R)-oxolan-2-yl]methylsulfanyl]ethyl]benzonitrile
CID 124567227
N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 106494741
N-ethyl-2-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine
CID 107762569
1-(3,4-dimethylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65156280
1-cyclopropyl-1-(4-methylphenyl)-N-(oxolan-2-ylmethyl)methanamine
CID 43234864
3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol
CID 66136881
1-(3,4-dimethylphenyl)-N-ethyl-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496920
1-(4-methylphenyl)-2-(oxolan-2-yl)ethanol
CID 60797370
N-ethyl-1-(4-methylphenyl)-2-(oxetan-3-ylsulfanyl)propan-1-amine
CID 79333225
1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 104993778

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine?
The IUPAC name of 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine (CID 106496806) is 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine.
What is the SMILES notation for 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine?
The canonical SMILES for 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine is CCCNC(c1ccc(C)cc1)C(C)SCC1CCCO1.
What is the InChIKey of 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine?
The InChIKey is KQGRCZOMMDHVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-4-11-19-18(16-9-7-14(2)8-10-16)15(3)21-13-17-6-5-12-20-17/h7-10,15,17-19H,4-6,11-13H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine?
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine has a molecular weight of 307.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)-N-propylpropan-1-amine is sourced from PubChem (CID 106496806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).