3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide

C17H24N2O2 — CID 81459809

IUPAC3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)N(CCCO)C(C)C)cc1C#CCN
InChIInChI=1S/C17H24N2O2/c1-13(2)19(10-5-11-20)17(21)16-8-7-14(3)15(12-16)6-4-9-18/h7-8,12-13,20H,5,9-11,18H2,1-3H3
InChIKeyHLTHPYRFRISAPN-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.54
Rot. Bonds5

About 3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide

3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide (PubChem CID 81459809) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide
PubChem CID81459809
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)N(CCCO)C(C)C)cc1C#CCN
InChIInChI=1S/C17H24N2O2/c1-13(2)19(10-5-11-20)17(21)16-8-7-14(3)15(12-16)6-4-9-18/h7-8,12-13,20H,5,9-11,18H2,1-3H3
InChIKeyHLTHPYRFRISAPN-UHFFFAOYSA-N
XLogP1.54
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.54
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

3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide
CID 81476458
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-(2-cyanoethyl)-N,4-dimethylbenzamide
CID 81476306
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide
CID 81476949
3-amino-4-bromo-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 61140432
N-(2-aminoethyl)-3,4-dimethyl-N-propan-2-ylbenzamide
CID 28707889
3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylbutyl)-4-methylbenzamide
CID 81475696
2-(aminomethyl)-N-(3-hydroxypropyl)-N-propan-2-ylpyridine-4-carboxamide
CID 114326149
3-hydroxy-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzamide
CID 43573118
4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 54999256
3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 81460123

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide (CID 81459809) is 3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide is Cc1ccc(C(=O)N(CCCO)C(C)C)cc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide?
The InChIKey is HLTHPYRFRISAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13(2)19(10-5-11-20)17(21)16-8-7-14(3)15(12-16)6-4-9-18/h7-8,12-13,20H,5,9-11,18H2,1-3H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide?
3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 288.39 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 81459809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).