3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide

C16H22N2O — CID 106331050

IUPAC3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide
SMILESCCC(C)(CC)NC(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C16H22N2O/c1-4-16(3,5-2)18-15(19)14-10-6-8-13(12-14)9-7-11-17/h6,8,10,12H,4-5,11,17H2,1-3H3,(H,18,19)
InChIKeyLTLNEZKOCYVPEN-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.31
Rot. Bonds4

About 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide

3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide (PubChem CID 106331050) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide
PubChem CID106331050
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide
SMILESCCC(C)(CC)NC(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C16H22N2O/c1-4-16(3,5-2)18-15(19)14-10-6-8-13(12-14)9-7-11-17/h6,8,10,12H,4-5,11,17H2,1-3H3,(H,18,19)
InChIKeyLTLNEZKOCYVPEN-UHFFFAOYSA-N
XLogP2.31
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.31
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-ethylpentan-3-yl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 65042615
3-(3-aminoprop-1-ynyl)-N-cyclopropylbenzamide
CID 60821167
3-(3-aminoprop-1-ynyl)-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102907703
3-(3-aminoprop-1-ynyl)-N-(1-methylcyclobutyl)benzamide
CID 113485892
3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide
CID 60821032
3-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzamide
CID 64603488
N-(1-amino-3-methylpentan-3-yl)-3-hydroxybenzamide
CID 106164117
N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide
CID 60865430
3-(3-aminoprop-1-ynyl)-N-cyclopentylbenzamide
CID 60821489
3-(3-aminoprop-1-ynyl)-N-(3-chloro-2-methylphenyl)benzamide
CID 60820716
3-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide
CID 61466129
4-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-3-yl)benzamide
CID 65043007

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide (CID 106331050) is 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide is CCC(C)(CC)NC(=O)c1cccc(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide?
The InChIKey is LTLNEZKOCYVPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-16(3,5-2)18-15(19)14-10-6-8-13(12-14)9-7-11-17/h6,8,10,12H,4-5,11,17H2,1-3H3,(H,18,19).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide?
3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide has a molecular weight of 258.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide is sourced from PubChem (CID 106331050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).