N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide

C17H22N2O — CID 106828219

IUPACN-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)Nc2cccc(C#CCN)c2)CCCCC1
InChIInChI=1S/C17H22N2O/c1-17(10-3-2-4-11-17)16(20)19-15-9-5-7-14(13-15)8-6-12-18/h5,7,9,13H,2-4,10-12,18H2,1H3,(H,19,20)
InChIKeyHKWKOMKWSLSFMK-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.91
Rot. Bonds2

About N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide

N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide (PubChem CID 106828219) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
PubChem CID106828219
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC NameN-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)Nc2cccc(C#CCN)c2)CCCCC1
InChIInChI=1S/C17H22N2O/c1-17(10-3-2-4-11-17)16(20)19-15-9-5-7-14(13-15)8-6-12-18/h5,7,9,13H,2-4,10-12,18H2,1H3,(H,19,20)
InChIKeyHKWKOMKWSLSFMK-UHFFFAOYSA-N
XLogP2.91
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-aminoprop-1-ynyl)phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66477904
N-[3-(2-aminoethoxy)phenyl]-1-methylcyclohexane-1-carboxamide
CID 106825950
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide
CID 107181380
1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea
CID 60813427
3-(3-aminoprop-1-ynyl)-N-(1-methylcyclobutyl)benzamide
CID 113485892
N-[3-(3-aminoprop-1-ynyl)phenyl]-2,3-dimethylbenzamide
CID 60803778
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-propan-2-yloxyacetamide
CID 112603659
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 60802743
N-[3-(3-aminoprop-1-ynyl)phenyl]oxolane-2-carboxamide
CID 60803928
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-ethoxypropanamide
CID 62588428
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methoxybenzamide
CID 60802580
3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline
CID 114812051

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide (CID 106828219) is N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide is CC1(C(=O)Nc2cccc(C#CCN)c2)CCCCC1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is HKWKOMKWSLSFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-17(10-3-2-4-11-17)16(20)19-15-9-5-7-14(13-15)8-6-12-18/h5,7,9,13H,2-4,10-12,18H2,1H3,(H,19,20).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide?
N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 270.38 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 106828219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).