3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine

C13H21ClN2OS — CID 79733104

IUPAC3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(Cc2cc(Cl)cs2)CC1
InChIInChI=1S/C13H21ClN2OS/c14-11-8-13(18-10-11)9-16-5-2-12(3-6-16)17-7-1-4-15/h8,10,12H,1-7,9,15H2
InChIKeyNDUUGTXELOQGNA-UHFFFAOYSA-N
MW288.84 g/mol
LogP2.73
Rot. Bonds6

About 3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine

3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine (PubChem CID 79733104) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is 3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine
PubChem CID79733104
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC Name3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine
SMILESNCCCOC1CCN(Cc2cc(Cl)cs2)CC1
InChIInChI=1S/C13H21ClN2OS/c14-11-8-13(18-10-11)9-16-5-2-12(3-6-16)17-7-1-4-15/h8,10,12H,1-7,9,15H2
InChIKeyNDUUGTXELOQGNA-UHFFFAOYSA-N
XLogP2.73
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 114851329
3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 81490932
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]benzonitrile
CID 79732133
3-[1-(furan-3-ylmethyl)piperidin-4-yl]oxypropan-1-amine
CID 79732216
3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79736578
3-[1-(1-benzothiophen-3-ylmethyl)piperidin-4-yl]oxypropan-1-amine
CID 79736177
3-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79732218
3-[1-(3,5-dichloro-2-pyridinyl)piperidin-4-yl]oxypropan-1-amine
CID 79734904
2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-3-yl]ethanamine
CID 79426860
methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 129403207
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 79736873
1-[(4-chlorothiophen-2-yl)methyl]-3-methylpiperidin-4-amine;hydrochloride
CID 120840724

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine (CID 79733104) is 3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine is NCCCOC1CCN(Cc2cc(Cl)cs2)CC1.
What is the InChIKey of 3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine?
The InChIKey is NDUUGTXELOQGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2OS/c14-11-8-13(18-10-11)9-16-5-2-12(3-6-16)17-7-1-4-15/h8,10,12H,1-7,9,15H2.
What are the key properties of 3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine?
3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine has a molecular weight of 288.84 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 79733104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).