3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine

C14H23NS — CID 62770362

IUPAC3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine
SMILESCc1ccccc1CSCCCNC(C)C
InChIInChI=1S/C14H23NS/c1-12(2)15-9-6-10-16-11-14-8-5-4-7-13(14)3/h4-5,7-8,12,15H,6,9-11H2,1-3H3
InChIKeyLRRHTYCXFUEQRQ-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.62
Rot. Bonds7

About 3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine

3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine (PubChem CID 62770362) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine
PubChem CID62770362
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine
SMILESCc1ccccc1CSCCCNC(C)C
InChIInChI=1S/C14H23NS/c1-12(2)15-9-6-10-16-11-14-8-5-4-7-13(14)3/h4-5,7-8,12,15H,6,9-11H2,1-3H3
InChIKeyLRRHTYCXFUEQRQ-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(2-methylphenyl)methylsulfanyl]hexan-2-amine
CID 64634604
1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene
CID 115870730
6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine
CID 106808392
2-[(2-methylphenyl)methylsulfanyl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62771250
3,3-dimethyl-4-(2-methylphenyl)-N-propan-2-ylbutan-1-amine
CID 81022087
4-fluoro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63515979
1-(but-3-ynylsulfanylmethyl)-2-methylbenzene
CID 63654866
2-[3-[(2-methylphenyl)methylsulfanyl]propoxy]aniline
CID 62771581
N-(cyclopropylmethyl)-2-[(2-methylphenyl)methylsulfanyl]ethanamine
CID 62770210
N'-methyl-N'-[2-(2-methylphenyl)ethyl]-N-propan-2-ylethane-1,2-diamine
CID 113409141
N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809353
N-[3-[(2-methylphenyl)methylsulfanyl]propyl]piperidine-3-carboxamide;hydrochloride
CID 154901383

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine (CID 62770362) is 3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine is Cc1ccccc1CSCCCNC(C)C.
What is the InChIKey of 3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is LRRHTYCXFUEQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-12(2)15-9-6-10-16-11-14-8-5-4-7-13(14)3/h4-5,7-8,12,15H,6,9-11H2,1-3H3.
What are the key properties of 3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine?
3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 237.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 62770362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).