N-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine

C12H16ClNS — CID 165486662

IUPACN-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine
SMILESCc1cc(CNCC2CSC2)ccc1Cl
InChIInChI=1S/C12H16ClNS/c1-9-4-10(2-3-12(9)13)5-14-6-11-7-15-8-11/h2-4,11,14H,5-8H2,1H3
InChIKeyFMUVLUYFEWVELQ-UHFFFAOYSA-N
MW241.79 g/mol
LogP3.10
Rot. Bonds4

About N-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine

N-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine (PubChem CID 165486662) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is N-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine
PubChem CID165486662
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC NameN-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine
SMILESCc1cc(CNCC2CSC2)ccc1Cl
InChIInChI=1S/C12H16ClNS/c1-9-4-10(2-3-12(9)13)5-14-6-11-7-15-8-11/h2-4,11,14H,5-8H2,1H3
InChIKeyFMUVLUYFEWVELQ-UHFFFAOYSA-N
XLogP3.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(4-chloro-3-methylphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962643
N-[(4-chloro-3-methylphenyl)methyl]-1-phenylmethanamine
CID 103990933
1-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]methanamine
CID 43434536
2-chloro-N-[(4-chloro-3-methylphenyl)methyl]prop-2-en-1-amine
CID 103991295
N-[(3-chloro-4-methylphenyl)methyl]-1-cyclohexylmethanamine
CID 106816234
2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol
CID 107295304
N-[(3-chloro-4-methylphenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 106816651
N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107302810
4-[(cyclopropylmethylamino)methyl]-2-methylaniline
CID 61150758
N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine
CID 103990923
N-[(4-chloro-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295798
N-[(4-chloro-3-methylphenyl)methyl]-3-fluoropropan-1-amine
CID 103991396

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine?
The IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine (CID 165486662) is N-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine.
What is the SMILES notation for N-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine?
The canonical SMILES for N-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine is Cc1cc(CNCC2CSC2)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine?
The InChIKey is FMUVLUYFEWVELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c1-9-4-10(2-3-12(9)13)5-14-6-11-7-15-8-11/h2-4,11,14H,5-8H2,1H3.
What are the key properties of N-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine?
N-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine has a molecular weight of 241.79 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methylphenyl)methyl]-1-(thietan-3-yl)methanamine is sourced from PubChem (CID 165486662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).