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

C18H25NO — CID 65282507

IUPAC3-[2-[(4,4-dimethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCC1(C)CCCN(Cc2ccccc2C#CCO)CC1
InChIInChI=1S/C18H25NO/c1-18(2)10-6-12-19(13-11-18)15-17-8-4-3-7-16(17)9-5-14-20/h3-4,7-8,20H,6,10-15H2,1-2H3
InChIKeyMZWHAIZGNRJEGY-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.04
Rot. Bonds2

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

3-[2-[(4,4-dimethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol (PubChem CID 65282507) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 3-[2-[(4,4-dimethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[(4,4-dimethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol
PubChem CID65282507
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name3-[2-[(4,4-dimethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESCC1(C)CCCN(Cc2ccccc2C#CCO)CC1
InChIInChI=1S/C18H25NO/c1-18(2)10-6-12-19(13-11-18)15-17-8-4-3-7-16(17)9-5-14-20/h3-4,7-8,20H,6,10-15H2,1-2H3
InChIKeyMZWHAIZGNRJEGY-UHFFFAOYSA-N
XLogP3.04
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol
CID 65282605
2-[(4,4-dimethylpiperidin-1-yl)methyl]phenol
CID 82979989
3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 62932654
4-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylpiperazin-2-one
CID 64693730
2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 113314657
N-[[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 55155178
3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 107458679
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
ethane;3-[2-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 142610234
1-[(2-cyanophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136876
(4S)-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylazepan-4-ol
CID 99930521
[2-[(4,4-dimethylazepan-1-yl)methyl]-4-methoxyphenyl]boronic acid
CID 65327541

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,4-dimethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[(4,4-dimethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol (CID 65282507) is 3-[2-[(4,4-dimethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[(4,4-dimethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[(4,4-dimethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol is CC1(C)CCCN(Cc2ccccc2C#CCO)CC1.
What is the InChIKey of 3-[2-[(4,4-dimethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is MZWHAIZGNRJEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-18(2)10-6-12-19(13-11-18)15-17-8-4-3-7-16(17)9-5-14-20/h3-4,7-8,20H,6,10-15H2,1-2H3.
What are the key properties of 3-[2-[(4,4-dimethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol?
3-[2-[(4,4-dimethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 271.40 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4,4-dimethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 65282507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).