2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(2-methoxyphenyl)benzenethiol

C21H31N3OS — CID 162435143

IUPAC2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(2-methoxyphenyl)benzenethiol
SMILESCOc1ccccc1-c1ccc(S)cc1.NCCN1CCC(CN)CC1
InChIInChI=1S/C13H12OS.C8H19N3/c1-14-13-5-3-2-4-12(13)10-6-8-11(15)9-7-10;9-3-6-11-4-1-8(7-10)2-5-11/h2-9,15H,1H3;8H,1-7,9-10H2
InChIKeyPHAUOMOHAWYBHC-UHFFFAOYSA-N
MW373.57 g/mol
LogP3.27
Rot. Bonds5

About 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(2-methoxyphenyl)benzenethiol

2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(2-methoxyphenyl)benzenethiol (PubChem CID 162435143) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(2-methoxyphenyl)benzenethiol.

Molecular Properties

Compound Name2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(2-methoxyphenyl)benzenethiol
PubChem CID162435143
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC Name2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(2-methoxyphenyl)benzenethiol
SMILESCOc1ccccc1-c1ccc(S)cc1.NCCN1CCC(CN)CC1
InChIInChI=1S/C13H12OS.C8H19N3/c1-14-13-5-3-2-4-12(13)10-6-8-11(15)9-7-10;9-3-6-11-4-1-8(7-10)2-5-11/h2-9,15H,1H3;8H,1-7,9-10H2
InChIKeyPHAUOMOHAWYBHC-UHFFFAOYSA-N
XLogP3.27
TPSA64.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(2-methoxyphenyl)benzenethiol?
The IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(2-methoxyphenyl)benzenethiol (CID 162435143) is 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(2-methoxyphenyl)benzenethiol.
What is the SMILES notation for 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(2-methoxyphenyl)benzenethiol?
The canonical SMILES for 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(2-methoxyphenyl)benzenethiol is COc1ccccc1-c1ccc(S)cc1.NCCN1CCC(CN)CC1.
What is the InChIKey of 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(2-methoxyphenyl)benzenethiol?
The InChIKey is PHAUOMOHAWYBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS.C8H19N3/c1-14-13-5-3-2-4-12(13)10-6-8-11(15)9-7-10;9-3-6-11-4-1-8(7-10)2-5-11/h2-9,15H,1H3;8H,1-7,9-10H2.
What are the key properties of 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(2-methoxyphenyl)benzenethiol?
2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(2-methoxyphenyl)benzenethiol has a molecular weight of 373.57 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(2-methoxyphenyl)benzenethiol is sourced from PubChem (CID 162435143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).