[4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone

C17H22N2O2 — CID 107407258

IUPAC[4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccc(C#CCN)cc2)CC1
InChIInChI=1S/C17H22N2O2/c1-17(21)9-3-12-19(13-10-17)16(20)15-7-5-14(6-8-15)4-2-11-18/h5-8,21H,3,9-13,18H2,1H3
InChIKeyXPFQXXGDQJTLCC-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.37
Rot. Bonds1

About [4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone

[4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107407258) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is [4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107407258
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name[4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccc(C#CCN)cc2)CC1
InChIInChI=1S/C17H22N2O2/c1-17(21)9-3-12-19(13-10-17)16(20)15-7-5-14(6-8-15)4-2-11-18/h5-8,21H,3,9-13,18H2,1H3
InChIKeyXPFQXXGDQJTLCC-UHFFFAOYSA-N
XLogP1.37
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.37
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

[4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone
CID 65281832
[3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107407255
[4-(aminomethyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403497
(4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone
CID 107408930
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107524952
[4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 60822516
(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403478
(4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone
CID 107405992
[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964038
(4-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283849
(4-tert-butylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706809
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of [4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107407258) is [4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for [4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for [4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone is CC1(O)CCCN(C(=O)c2ccc(C#CCN)cc2)CC1.
What is the InChIKey of [4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is XPFQXXGDQJTLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(21)9-3-12-19(13-10-17)16(20)15-7-5-14(6-8-15)4-2-11-18/h5-8,21H,3,9-13,18H2,1H3.
What are the key properties of [4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone?
[4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 286.38 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107407258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).