N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine

C15H23NS — CID 105094654

IUPACN-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1C)C1CCSC1
InChIInChI=1S/C15H23NS/c1-3-9-16-15(13-8-10-17-11-13)14-7-5-4-6-12(14)2/h4-7,13,15-16H,3,8-11H2,1-2H3
InChIKeyKXTHBXPGDSXVQR-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.79
Rot. Bonds5

About N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine

N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine (PubChem CID 105094654) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine
PubChem CID105094654
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC NameN-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1C)C1CCSC1
InChIInChI=1S/C15H23NS/c1-3-9-16-15(13-8-10-17-11-13)14-7-5-4-6-12(14)2/h4-7,13,15-16H,3,8-11H2,1-2H3
InChIKeyKXTHBXPGDSXVQR-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[cyclobutyl-(2-methylphenyl)methyl]propan-1-amine
CID 64984085
N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
CID 105180504
N-[(2,4-difluorophenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105143690
N-[(4-bromothiophen-3-yl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105166760
N-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105184397
N-[(3-ethylphenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105171150
N-[1,3-thiazol-2-yl(thiolan-3-yl)methyl]propan-1-amine
CID 107133293
2-(2-methylphenyl)-2-(thiolan-3-yl)ethanamine
CID 83822698
N-[2,3-dihydro-1-benzothiophen-3-yl-(2-methylphenyl)methyl]propan-1-amine
CID 105094887
N-[thiolan-3-yl-[4-(trifluoromethyl)-3-pyridinyl]methyl]propan-1-amine
CID 102709683
N-[(2-chlorophenyl)-cyclopropylmethyl]propan-1-amine
CID 61030394
N-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
CID 105188104

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine (CID 105094654) is N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine is CCCNC(c1ccccc1C)C1CCSC1.
What is the InChIKey of N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine?
The InChIKey is KXTHBXPGDSXVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-3-9-16-15(13-8-10-17-11-13)14-7-5-4-6-12(14)2/h4-7,13,15-16H,3,8-11H2,1-2H3.
What are the key properties of N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine?
N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine has a molecular weight of 249.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 105094654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).