N-butyl-2-prop-1-ynylbenzamide

C14H17NO — CID 15438687

IUPACN-butyl-2-prop-1-ynylbenzamide
SMILESCC#Cc1ccccc1C(=O)NCCCC
InChIInChI=1S/C14H17NO/c1-3-5-11-15-14(16)13-10-7-6-9-12(13)8-4-2/h6-7,9-10H,3,5,11H2,1-2H3,(H,15,16)
InChIKeyIGKOFVYUSIGRHE-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.59
Rot. Bonds4

About N-butyl-2-prop-1-ynylbenzamide

N-butyl-2-prop-1-ynylbenzamide (PubChem CID 15438687) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is N-butyl-2-prop-1-ynylbenzamide.

Molecular Properties

Compound NameN-butyl-2-prop-1-ynylbenzamide
PubChem CID15438687
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC NameN-butyl-2-prop-1-ynylbenzamide
SMILESCC#Cc1ccccc1C(=O)NCCCC
InChIInChI=1S/C14H17NO/c1-3-5-11-15-14(16)13-10-7-6-9-12(13)8-4-2/h6-7,9-10H,3,5,11H2,1-2H3,(H,15,16)
InChIKeyIGKOFVYUSIGRHE-UHFFFAOYSA-N
XLogP2.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(2-cyanophenyl)sulfanylbenzamide
CID 36711444
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N-butyl-2-methylsulfanylbenzamide
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N-butyl-2-phenylbenzamide
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2-cyano-N-[6-[(2-cyanobenzoyl)amino]hexyl]benzamide
CID 19777006
2-chloro-N-undecylbenzamide
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2-(octacosylcarbamoyl)benzoic acid
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2-(pentylcarbamoyl)benzoate
CID 7429981
N-hexyl-2-methylbenzamide
CID 3017102
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-butoxy-N-[8-[(2-butoxybenzoyl)amino]octyl]benzamide
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N-butyl-2-(1-fluoroethyl)benzamide
CID 170393539

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-prop-1-ynylbenzamide?
The IUPAC name of N-butyl-2-prop-1-ynylbenzamide (CID 15438687) is N-butyl-2-prop-1-ynylbenzamide.
What is the SMILES notation for N-butyl-2-prop-1-ynylbenzamide?
The canonical SMILES for N-butyl-2-prop-1-ynylbenzamide is CC#Cc1ccccc1C(=O)NCCCC.
What is the InChIKey of N-butyl-2-prop-1-ynylbenzamide?
The InChIKey is IGKOFVYUSIGRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-3-5-11-15-14(16)13-10-7-6-9-12(13)8-4-2/h6-7,9-10H,3,5,11H2,1-2H3,(H,15,16).
What are the key properties of N-butyl-2-prop-1-ynylbenzamide?
N-butyl-2-prop-1-ynylbenzamide has a molecular weight of 215.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-prop-1-ynylbenzamide is sourced from PubChem (CID 15438687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).