3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine

C12H17ClN2S — CID 104721792

IUPAC3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine
SMILESCc1ccc(NC2(CN)CCSC2)cc1Cl
InChIInChI=1S/C12H17ClN2S/c1-9-2-3-10(6-11(9)13)15-12(7-14)4-5-16-8-12/h2-3,6,15H,4-5,7-8,14H2,1H3
InChIKeyMKYDVRNYWQYSML-UHFFFAOYSA-N
MW256.80 g/mol
LogP2.89
Rot. Bonds3

About 3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine

3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine (PubChem CID 104721792) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine
PubChem CID104721792
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine
SMILESCc1ccc(NC2(CN)CCSC2)cc1Cl
InChIInChI=1S/C12H17ClN2S/c1-9-2-3-10(6-11(9)13)15-12(7-14)4-5-16-8-12/h2-3,6,15H,4-5,7-8,14H2,1H3
InChIKeyMKYDVRNYWQYSML-UHFFFAOYSA-N
XLogP2.89
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine
CID 107619641
1-(aminomethyl)-N-(3-chloro-4-methylphenyl)cyclooctan-1-amine
CID 104721790
N-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-chloro-4-methylaniline
CID 104721710
3-(aminomethyl)-N-(3-chlorophenyl)thiolan-3-amine
CID 65384870
N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-3-chloro-4-methylaniline
CID 104721776
4-(aminomethyl)-N-(3-chloro-4-methylphenyl)-2-ethyl-2-methyloxan-4-amine
CID 104721832
4-(aminomethyl)-N-(4-methylphenyl)thian-4-amine
CID 65378804
1-(aminomethyl)-N-(3-chloro-4-methylphenyl)-4-ethylcycloheptan-1-amine
CID 104721732
7-(aminomethyl)-N-(3-chloro-4-methylphenyl)-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-amine
CID 104721739
N-[1-(aminomethyl)-2-methylcyclopentyl]-3-chloro-4-methylaniline
CID 113445292
(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 99844326
4-(aminomethyl)-N-(3-bromophenyl)thian-4-amine
CID 65378527

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine (CID 104721792) is 3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine is Cc1ccc(NC2(CN)CCSC2)cc1Cl.
What is the InChIKey of 3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine?
The InChIKey is MKYDVRNYWQYSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-9-2-3-10(6-11(9)13)15-12(7-14)4-5-16-8-12/h2-3,6,15H,4-5,7-8,14H2,1H3.
What are the key properties of 3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine?
3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine has a molecular weight of 256.80 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine is sourced from PubChem (CID 104721792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).