2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol

C15H26ClN3S — CID 162435587

IUPAC2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol
SMILESNCCN1CCC(CN)CC1.SCc1cccc(Cl)c1
InChIInChI=1S/C8H19N3.C7H7ClS/c9-3-6-11-4-1-8(7-10)2-5-11;8-7-3-1-2-6(4-7)5-9/h8H,1-7,9-10H2;1-4,9H,5H2
InChIKeyQQCGACVSAWMATP-UHFFFAOYSA-N
MW315.91 g/mol
LogP2.39
Rot. Bonds4

About 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol

2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol (PubChem CID 162435587) has the molecular formula C15H26ClN3S and a molecular weight of 315.91 g/mol. Its IUPAC name is 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol.

Molecular Properties

Compound Name2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol
PubChem CID162435587
Molecular FormulaC15H26ClN3S
Molecular Weight315.91 g/mol
Exact Mass315.15
IUPAC Name2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol
SMILESNCCN1CCC(CN)CC1.SCc1cccc(Cl)c1
InChIInChI=1S/C8H19N3.C7H7ClS/c9-3-6-11-4-1-8(7-10)2-5-11;8-7-3-1-2-6(4-7)5-9/h8H,1-7,9-10H2;1-4,9H,5H2
InChIKeyQQCGACVSAWMATP-UHFFFAOYSA-N
XLogP2.39
TPSA55.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.91
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-chlorophenyl)methyl]piperidin-4-amine
CID 12641838
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
4-(chloromethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 63387553
[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 47035134
3-chloroaniline;cyclopropylmethanamine
CID 69484094
3-[(3-chlorophenyl)methyl]-1-methylazetidine
CID 155020955
[1-(4-phenylbutyl)piperidin-4-yl]methanamine
CID 69419059
N-[(3-chlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine
CID 61240464
3-[(3-chlorophenyl)methyl]-1-methylpiperidin-4-amine
CID 118991788
3-[(3-chlorophenyl)methyl]-1-(2-phenoxyethyl)pyrrolidine
CID 67647985
[1-(3-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971921
[4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine
CID 142934612

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol?
The IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol (CID 162435587) is 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol.
What is the SMILES notation for 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol?
The canonical SMILES for 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol is NCCN1CCC(CN)CC1.SCc1cccc(Cl)c1.
What is the InChIKey of 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol?
The InChIKey is QQCGACVSAWMATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3.C7H7ClS/c9-3-6-11-4-1-8(7-10)2-5-11;8-7-3-1-2-6(4-7)5-9/h8H,1-7,9-10H2;1-4,9H,5H2.
What are the key properties of 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol?
2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol has a molecular weight of 315.91 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol is sourced from PubChem (CID 162435587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).