3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine

C16H25ClN2S — CID 79951528

IUPAC3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine
SMILESCC(c1cccc(Cl)c1)N(C)C1(CN)CCCSC1C
InChIInChI=1S/C16H25ClN2S/c1-12(14-6-4-7-15(17)10-14)19(3)16(11-18)8-5-9-20-13(16)2/h4,6-7,10,12-13H,5,8-9,11,18H2,1-3H3
InChIKeyPJJVIZGSQMASLY-UHFFFAOYSA-N
MW312.91 g/mol
LogP3.95
Rot. Bonds4

About 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine

3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine (PubChem CID 79951528) has the molecular formula C16H25ClN2S and a molecular weight of 312.91 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine
PubChem CID79951528
Molecular FormulaC16H25ClN2S
Molecular Weight312.91 g/mol
Exact Mass312.14
IUPAC Name3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine
SMILESCC(c1cccc(Cl)c1)N(C)C1(CN)CCCSC1C
InChIInChI=1S/C16H25ClN2S/c1-12(14-6-4-7-15(17)10-14)19(3)16(11-18)8-5-9-20-13(16)2/h4,6-7,10,12-13H,5,8-9,11,18H2,1-3H3
InChIKeyPJJVIZGSQMASLY-UHFFFAOYSA-N
XLogP3.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.91
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylthian-3-amine
CID 62978618
1-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methylcyclobutan-1-amine
CID 79520737
1-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,3,4-trimethylcyclohexan-1-amine
CID 64744863
4-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine
CID 62979316
3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine
CID 81059407
2-[1-(3-chlorophenyl)ethyl-methylamino]cyclohexan-1-ol
CID 62980621
N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103070459
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N-cyclopropylacetamide
CID 96555027
1-(3-chlorophenyl)-N',N'-dimethylethane-1,2-diamine
CID 79093670
N-[1-(3-chlorophenyl)ethyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine
CID 82835310
2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-3-phenylpropane-1,2-diamine
CID 62979844
1-[[1-(3-chlorophenyl)ethylamino]methyl]-N,N,3-trimethylcyclohexan-1-amine
CID 63454904

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine (CID 79951528) is 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine is CC(c1cccc(Cl)c1)N(C)C1(CN)CCCSC1C.
What is the InChIKey of 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine?
The InChIKey is PJJVIZGSQMASLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2S/c1-12(14-6-4-7-15(17)10-14)19(3)16(11-18)8-5-9-20-13(16)2/h4,6-7,10,12-13H,5,8-9,11,18H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine?
3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine has a molecular weight of 312.91 g/mol, XLogP of 3.95, 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,2-dimethylthian-3-amine is sourced from PubChem (CID 79951528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).