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

C22H33N3OS — CID 162435382

IUPAC2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-[2-(methoxymethyl)phenyl]benzenethiol
SMILESCOCc1ccccc1-c1ccc(S)cc1.NCCN1CCC(CN)CC1
InChIInChI=1S/C14H14OS.C8H19N3/c1-15-10-12-4-2-3-5-14(12)11-6-8-13(16)9-7-11;9-3-6-11-4-1-8(7-10)2-5-11/h2-9,16H,10H2,1H3;8H,1-7,9-10H2
InChIKeyQJZXAWNDXXRLOO-UHFFFAOYSA-N
MW387.59 g/mol
LogP3.40
Rot. Bonds6

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

2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-[2-(methoxymethyl)phenyl]benzenethiol (PubChem CID 162435382) has the molecular formula C22H33N3OS and a molecular weight of 387.59 g/mol. Its IUPAC name is 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-[2-(methoxymethyl)phenyl]benzenethiol.

Molecular Properties

Compound Name2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-[2-(methoxymethyl)phenyl]benzenethiol
PubChem CID162435382
Molecular FormulaC22H33N3OS
Molecular Weight387.59 g/mol
Exact Mass387.23
IUPAC Name2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-[2-(methoxymethyl)phenyl]benzenethiol
SMILESCOCc1ccccc1-c1ccc(S)cc1.NCCN1CCC(CN)CC1
InChIInChI=1S/C14H14OS.C8H19N3/c1-15-10-12-4-2-3-5-14(12)11-6-8-13(16)9-7-11;9-3-6-11-4-1-8(7-10)2-5-11/h2-9,16H,10H2,1H3;8H,1-7,9-10H2
InChIKeyQJZXAWNDXXRLOO-UHFFFAOYSA-N
XLogP3.40
TPSA64.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(2-methoxyphenyl)benzenethiol
CID 162435143
2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(trifluoromethoxy)benzenethiol
CID 162435343
1-fluoro-4-[2-(methoxymethyl)phenyl]benzene
CID 59165552
2-[4-[(4-propylphenyl)methyl]piperidin-1-yl]ethanamine
CID 116926581
2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanamine
CID 23287971
[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]methanamine
CID 54793651
[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 42257335
[1-(2-phenoxyethyl)piperidin-4-yl]methanamine;hydrochloride
CID 119909793
2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol
CID 162435587
[1-[2-(2-ethoxyphenoxy)ethyl]piperidin-4-yl]methanamine;hydrochloride
CID 119909159
[1-[2-(methoxymethyl)phenyl]pyrrolidin-3-yl]methanol
CID 64865830
2-[4-(1-benzofuran-3-ylmethyl)piperidin-1-yl]ethanamine
CID 116926610

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-[2-(methoxymethyl)phenyl]benzenethiol?
The IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-[2-(methoxymethyl)phenyl]benzenethiol (CID 162435382) is 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-[2-(methoxymethyl)phenyl]benzenethiol.
What is the SMILES notation for 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-[2-(methoxymethyl)phenyl]benzenethiol?
The canonical SMILES for 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-[2-(methoxymethyl)phenyl]benzenethiol is COCc1ccccc1-c1ccc(S)cc1.NCCN1CCC(CN)CC1.
What is the InChIKey of 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-[2-(methoxymethyl)phenyl]benzenethiol?
The InChIKey is QJZXAWNDXXRLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS.C8H19N3/c1-15-10-12-4-2-3-5-14(12)11-6-8-13(16)9-7-11;9-3-6-11-4-1-8(7-10)2-5-11/h2-9,16H,10H2,1H3;8H,1-7,9-10H2.
What are the key properties of 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-[2-(methoxymethyl)phenyl]benzenethiol?
2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-[2-(methoxymethyl)phenyl]benzenethiol has a molecular weight of 387.59 g/mol, XLogP of 3.40, 6 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-(methoxymethyl)phenyl]benzenethiol is sourced from PubChem (CID 162435382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).