3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide

C17H24N2O — CID 81476458

IUPAC3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc(C)c(C#CCN)c1)C(C)C
InChIInChI=1S/C17H24N2O/c1-5-11-19(13(2)3)17(20)16-9-8-14(4)15(12-16)7-6-10-18/h8-9,12-13H,5,10-11,18H2,1-4H3
InChIKeyYQFCFIDCMRNDLZ-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.57
Rot. Bonds4

About 3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide

3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide (PubChem CID 81476458) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide
PubChem CID81476458
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc(C)c(C#CCN)c1)C(C)C
InChIInChI=1S/C17H24N2O/c1-5-11-19(13(2)3)17(20)16-9-8-14(4)15(12-16)7-6-10-18/h8-9,12-13H,5,10-11,18H2,1-4H3
InChIKeyYQFCFIDCMRNDLZ-UHFFFAOYSA-N
XLogP2.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.57
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-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide
CID 81459809
3-(3-aminoprop-1-ynyl)-N,N-diethyl-4-methylbenzamide
CID 81476301
3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide
CID 81475889
3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 81460123
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide
CID 81476306
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide
CID 81476949
3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide
CID 81475687
N-(2-aminoethyl)-3,4-dimethyl-N-propan-2-ylbenzamide
CID 28707889
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 81459933
3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylbutyl)-4-methylbenzamide
CID 81475696
3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide
CID 81459237
3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide
CID 81476144

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide (CID 81476458) is 3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide is CCCN(C(=O)c1ccc(C)c(C#CCN)c1)C(C)C.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide?
The InChIKey is YQFCFIDCMRNDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-5-11-19(13(2)3)17(20)16-9-8-14(4)15(12-16)7-6-10-18/h8-9,12-13H,5,10-11,18H2,1-4H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide?
3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide has a molecular weight of 272.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide is sourced from PubChem (CID 81476458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).