3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylthian-3-amine

C15H23ClN2S — CID 62978618

IUPAC3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylthian-3-amine
SMILESCC(c1cccc(Cl)c1)N(C)C1(CN)CCCSC1
InChIInChI=1S/C15H23ClN2S/c1-12(13-5-3-6-14(16)9-13)18(2)15(10-17)7-4-8-19-11-15/h3,5-6,9,12H,4,7-8,10-11,17H2,1-2H3
InChIKeyNTHRRZXQIXYECO-UHFFFAOYSA-N
MW298.88 g/mol
LogP3.56
Rot. Bonds4

About 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylthian-3-amine

3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylthian-3-amine (PubChem CID 62978618) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylthian-3-amine
PubChem CID62978618
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylthian-3-amine
SMILESCC(c1cccc(Cl)c1)N(C)C1(CN)CCCSC1
InChIInChI=1S/C15H23ClN2S/c1-12(13-5-3-6-14(16)9-13)18(2)15(10-17)7-4-8-19-11-15/h3,5-6,9,12H,4,7-8,10-11,17H2,1-2H3
InChIKeyNTHRRZXQIXYECO-UHFFFAOYSA-N
XLogP3.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylcyclobutan-1-amine
CID 79520737
4-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine
CID 62979316
3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine
CID 79951528
1-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3,4-trimethylcyclohexan-1-amine
CID 64744863
N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103070459
2-N-[1-(3-chlorophenyl)ethyl]-3-methoxy-2-N-methylpropane-1,2-diamine
CID 103226414
1-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N,4-dimethylcyclohexan-1-amine
CID 63465615
N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine
CID 62985951
N'-[1-(3-chlorophenyl)ethyl]-N',2-dimethylbutane-1,4-diamine
CID 81080490
4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine
CID 62977913
1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylcyclohexane-1,3-diamine
CID 79467961
1-(aminomethyl)-N-[(1S)-1-(3-chlorophenyl)ethyl]cyclopropane-1-carboxamide
CID 113313018

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylthian-3-amine (CID 62978618) is 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylthian-3-amine is CC(c1cccc(Cl)c1)N(C)C1(CN)CCCSC1.
What is the InChIKey of 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylthian-3-amine?
The InChIKey is NTHRRZXQIXYECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-12(13-5-3-6-14(16)9-13)18(2)15(10-17)7-4-8-19-11-15/h3,5-6,9,12H,4,7-8,10-11,17H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylthian-3-amine?
3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylthian-3-amine has a molecular weight of 298.88 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylthian-3-amine is sourced from PubChem (CID 62978618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).