3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine

C15H20N2O — CID 62973302

IUPAC3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(CN2CCCOCC2)c1
InChIInChI=1S/C15H20N2O/c16-7-2-6-14-4-1-5-15(12-14)13-17-8-3-10-18-11-9-17/h1,4-5,12H,3,7-11,13,16H2
InChIKeyVABJWCHECCLDGB-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.22
Rot. Bonds2

About 3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine

3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine (PubChem CID 62973302) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine
PubChem CID62973302
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(CN2CCCOCC2)c1
InChIInChI=1S/C15H20N2O/c16-7-2-6-14-4-1-5-15(12-14)13-17-8-3-10-18-11-9-17/h1,4-5,12H,3,7-11,13,16H2
InChIKeyVABJWCHECCLDGB-UHFFFAOYSA-N
XLogP1.22
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(2-methylmorpholin-4-yl)methyl]phenyl]prop-2-yn-1-amine
CID 54969416
4-[(3-but-3-en-1-ynylphenyl)methyl]morpholine
CID 58981680
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol
CID 114681109
4-[4-[3-[(4-methylpiperidin-1-yl)methyl]phenyl]but-3-ynyl]morpholine
CID 20777024
3-[[16-[(3-aminophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]aniline
CID 15495103
N-[[3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine
CID 62974479
[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]methanamine
CID 39226421
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyridin-2-one
CID 54970151
4-(1,4-oxazepan-4-ylmethyl)aniline
CID 62988786
3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 104691411
4-[3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]but-3-yn-1-ol
CID 62972396
2-methyl-5-(1,4-oxazepan-4-ylmethyl)aniline
CID 62972113

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine (CID 62973302) is 3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine is NCC#Cc1cccc(CN2CCCOCC2)c1.
What is the InChIKey of 3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is VABJWCHECCLDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c16-7-2-6-14-4-1-5-15(12-14)13-17-8-3-10-18-11-9-17/h1,4-5,12H,3,7-11,13,16H2.
What are the key properties of 3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine?
3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 244.34 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 62973302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).