6-[3-[(4-chlorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]phenyl]hex-5-yn-1-amine

C25H31ClN2O — CID 72694724

IUPAC6-[3-[(4-chlorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]phenyl]hex-5-yn-1-amine
SMILESCN1CCC(OC(c2ccc(Cl)cc2)c2cccc(C#CCCCCN)c2)CC1
InChIInChI=1S/C25H31ClN2O/c1-28-17-14-24(15-18-28)29-25(21-10-12-23(26)13-11-21)22-9-6-8-20(19-22)7-4-2-3-5-16-27/h6,8-13,19,24-25H,2-3,5,14-18,27H2,1H3
InChIKeyFDONGUCPVOJPSF-UHFFFAOYSA-N
MW410.99 g/mol
LogP5.02
Rot. Bonds7

About 6-[3-[(4-chlorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]phenyl]hex-5-yn-1-amine

6-[3-[(4-chlorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]phenyl]hex-5-yn-1-amine (PubChem CID 72694724) has the molecular formula C25H31ClN2O and a molecular weight of 410.99 g/mol. Its IUPAC name is 6-[3-[(4-chlorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]phenyl]hex-5-yn-1-amine.

Molecular Properties

Compound Name6-[3-[(4-chlorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]phenyl]hex-5-yn-1-amine
PubChem CID72694724
Molecular FormulaC25H31ClN2O
Molecular Weight410.99 g/mol
Exact Mass410.21
IUPAC Name6-[3-[(4-chlorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]phenyl]hex-5-yn-1-amine
SMILESCN1CCC(OC(c2ccc(Cl)cc2)c2cccc(C#CCCCCN)c2)CC1
InChIInChI=1S/C25H31ClN2O/c1-28-17-14-24(15-18-28)29-25(21-10-12-23(26)13-11-21)22-9-6-8-20(19-22)7-4-2-3-5-16-27/h6,8-13,19,24-25H,2-3,5,14-18,27H2,1H3
InChIKeyFDONGUCPVOJPSF-UHFFFAOYSA-N
XLogP5.02
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.99
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]pent-4-ynyl]guanidine
CID 67513044
2-[6-[3-[(1-methylpiperidin-4-yl)oxy-pyridin-2-ylmethyl]phenyl]hex-5-ynyl]isoindole-1,3-dione
CID 86703871
2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine
CID 67512103
2-[3-[3-[1H-indol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-ynyl]guanidine
CID 150785328
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine
CID 10969393
3-[(3-chlorophenyl)-(4-chlorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 101101023
(3R)-1-butyl-3-[(R)-(4-chlorophenyl)-phenylmethoxy]pyrrolidine
CID 124526306
4-[(4-tert-butylphenyl)-phenylmethoxy]-1-methylpiperidine
CID 19874379
5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine
CID 66836172
4-benzhydryloxy-1-methylpiperidine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
CID 175299851
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine
CID 67512767

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-chlorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]phenyl]hex-5-yn-1-amine?
The IUPAC name of 6-[3-[(4-chlorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]phenyl]hex-5-yn-1-amine (CID 72694724) is 6-[3-[(4-chlorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]phenyl]hex-5-yn-1-amine.
What is the SMILES notation for 6-[3-[(4-chlorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]phenyl]hex-5-yn-1-amine?
The canonical SMILES for 6-[3-[(4-chlorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]phenyl]hex-5-yn-1-amine is CN1CCC(OC(c2ccc(Cl)cc2)c2cccc(C#CCCCCN)c2)CC1.
What is the InChIKey of 6-[3-[(4-chlorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]phenyl]hex-5-yn-1-amine?
The InChIKey is FDONGUCPVOJPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O/c1-28-17-14-24(15-18-28)29-25(21-10-12-23(26)13-11-21)22-9-6-8-20(19-22)7-4-2-3-5-16-27/h6,8-13,19,24-25H,2-3,5,14-18,27H2,1H3.
What are the key properties of 6-[3-[(4-chlorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]phenyl]hex-5-yn-1-amine?
6-[3-[(4-chlorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]phenyl]hex-5-yn-1-amine has a molecular weight of 410.99 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-chlorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]phenyl]hex-5-yn-1-amine is sourced from PubChem (CID 72694724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).