1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol

C16H22N2O — CID 114681109

IUPAC1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol
SMILESCC1CN(Cc2cccc(C#CCN)c2)CCC1O
InChIInChI=1S/C16H22N2O/c1-13-11-18(9-7-16(13)19)12-15-5-2-4-14(10-15)6-3-8-17/h2,4-5,10,13,16,19H,7-9,11-12,17H2,1H3
InChIKeyMUNKASBWNJEYLV-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.20
Rot. Bonds2

About 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol

1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol (PubChem CID 114681109) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol
PubChem CID114681109
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol
SMILESCC1CN(Cc2cccc(C#CCN)c2)CCC1O
InChIInChI=1S/C16H22N2O/c1-13-11-18(9-7-16(13)19)12-15-5-2-4-14(10-15)6-3-8-17/h2,4-5,10,13,16,19H,7-9,11-12,17H2,1H3
InChIKeyMUNKASBWNJEYLV-UHFFFAOYSA-N
XLogP1.20
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(aminomethyl)phenyl]methyl]-3-methylpiperidin-4-ol
CID 114678032
3-[3-[(2-methylmorpholin-4-yl)methyl]phenyl]prop-2-yn-1-amine
CID 54969416
1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-3-methylpiperidin-4-ol
CID 114681113
(3S,4S)-1-[(3-fluorophenyl)methyl]-3-methylpiperidin-4-ol
CID 129393398
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidin-3-ol
CID 62942831
4-[3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 102964582
3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine
CID 62973302
3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 79184556
3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 104691411
3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114681418
[4-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-5-methylmorpholin-2-yl]methanol
CID 81218645
4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol
CID 62972396

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol?
The IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol (CID 114681109) is 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol.
What is the SMILES notation for 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol?
The canonical SMILES for 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol is CC1CN(Cc2cccc(C#CCN)c2)CCC1O.
What is the InChIKey of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol?
The InChIKey is MUNKASBWNJEYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-11-18(9-7-16(13)19)12-15-5-2-4-14(10-15)6-3-8-17/h2,4-5,10,13,16,19H,7-9,11-12,17H2,1H3.
What are the key properties of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol?
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol has a molecular weight of 258.37 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol is sourced from PubChem (CID 114681109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).