3-[4-methoxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol

C17H24N2O2 — CID 65322620

IUPAC3-[4-methoxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)c(CN2CCCN(C)CC2)c1
InChIInChI=1S/C17H24N2O2/c1-18-8-4-9-19(11-10-18)14-16-13-17(21-2)7-6-15(16)5-3-12-20/h6-7,13,20H,4,8-12,14H2,1-2H3
InChIKeyJTUWBENEKRGMBF-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.18
Rot. Bonds3

About 3-[4-methoxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol

3-[4-methoxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol (PubChem CID 65322620) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[4-methoxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-methoxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol
PubChem CID65322620
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[4-methoxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCOc1ccc(C#CCO)c(CN2CCCN(C)CC2)c1
InChIInChI=1S/C17H24N2O2/c1-18-8-4-9-19(11-10-18)14-16-13-17(21-2)7-6-15(16)5-3-12-20/h6-7,13,20H,4,8-12,14H2,1-2H3
InChIKeyJTUWBENEKRGMBF-UHFFFAOYSA-N
XLogP1.18
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(3,3-dimethylmorpholin-4-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 65322041
3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-1,3-thiazol-2-one
CID 65323692
3-[2-(ethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-ol
CID 65323748
2-[4-[(2-bromo-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 65327008
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline
CID 59353063
3-[[2-(3-hydroxyprop-1-ynyl)-5-methoxyphenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 65323738
3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 65323426
3-[2-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 79183515
3-[4-methoxy-2-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 102964528
[2-(azepan-1-ylmethyl)-4-methoxyphenyl]boronic acid
CID 65323323
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-methoxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol (CID 65322620) is 3-[4-methoxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-methoxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-methoxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol is COc1ccc(C#CCO)c(CN2CCCN(C)CC2)c1.
What is the InChIKey of 3-[4-methoxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is JTUWBENEKRGMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-18-8-4-9-19(11-10-18)14-16-13-17(21-2)7-6-15(16)5-3-12-20/h6-7,13,20H,4,8-12,14H2,1-2H3.
What are the key properties of 3-[4-methoxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol?
3-[4-methoxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 288.39 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 65322620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).