1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

C14H20ClNS — CID 106816959

IUPAC1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCc1ccc(CNCC2(C)CCCS2)cc1Cl
InChIInChI=1S/C14H20ClNS/c1-11-4-5-12(8-13(11)15)9-16-10-14(2)6-3-7-17-14/h4-5,8,16H,3,6-7,9-10H2,1-2H3
InChIKeyDMIIUTPQOBFJLW-UHFFFAOYSA-N
MW269.84 g/mol
LogP4.02
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (PubChem CID 106816959) has the molecular formula C14H20ClNS and a molecular weight of 269.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
PubChem CID106816959
Molecular FormulaC14H20ClNS
Molecular Weight269.84 g/mol
Exact Mass269.10
IUPAC Name1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCc1ccc(CNCC2(C)CCCS2)cc1Cl
InChIInChI=1S/C14H20ClNS/c1-11-4-5-12(8-13(11)15)9-16-10-14(2)6-3-7-17-14/h4-5,8,16H,3,6-7,9-10H2,1-2H3
InChIKeyDMIIUTPQOBFJLW-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine with MolForge

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Related Compounds

[1-[[(3-chloro-4-methylphenyl)methylamino]methyl]cyclopentyl]methanol
CID 106817015
2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol
CID 80723443
N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine
CID 80726014
[1-[[(3-chloro-4-methylphenyl)methylamino]methyl]cyclohexyl]methanol
CID 106817065
(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 99844326
2-[1-[[(3-chloro-4-methylphenyl)methylamino]methyl]cyclopropyl]ethanol
CID 99839662
1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 106816883
1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528549
1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 106816884
1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 112652185
1-(5-ethylthiophen-2-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528559
[5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-2-yl]methanol
CID 80528732

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (CID 106816959) is 1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is Cc1ccc(CNCC2(C)CCCS2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The InChIKey is DMIIUTPQOBFJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNS/c1-11-4-5-12(8-13(11)15)9-16-10-14(2)6-3-7-17-14/h4-5,8,16H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine has a molecular weight of 269.84 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is sourced from PubChem (CID 106816959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).