4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide

C14H14ClNO — CID 115532633

IUPAC4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide
SMILESC#CCN(CC1CC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO/c1-2-9-16(10-11-3-4-11)14(17)12-5-7-13(15)8-6-12/h1,5-8,11H,3-4,9-10H2
InChIKeyXQWXOLQVSIGIII-UHFFFAOYSA-N
MW247.72 g/mol
LogP2.83
Rot. Bonds4

About 4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide

4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide (PubChem CID 115532633) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is 4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide
PubChem CID115532633
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide
SMILESC#CCN(CC1CC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO/c1-2-9-16(10-11-3-4-11)14(17)12-5-7-13(15)8-6-12/h1,5-8,11H,3-4,9-10H2
InChIKeyXQWXOLQVSIGIII-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-4-ethoxy-N-prop-2-ynylbenzamide
CID 113330071
N-(cyclopropylmethyl)-N-prop-2-ynylthiophene-3-carboxamide
CID 115532695
N-(cyclopropylmethyl)-3,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532487
N-(cyclopropylmethyl)-2,6-difluoro-N-prop-2-ynylbenzamide
CID 115532787
3-bromo-N-(cyclopropylmethyl)-4-methyl-N-prop-2-ynylbenzamide
CID 113330065
N-(cyclopropylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999288
N-(cyclopropylmethyl)-3-fluoro-4-methoxy-N-prop-2-ynylbenzamide
CID 115532616
2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide
CID 107033410
3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide
CID 115532732
N-(cyclopropylmethyl)-2,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532676
N-(cyclopropylmethyl)-2-(2,6-difluorophenyl)-N-prop-2-ynylacetamide
CID 113330087
N-(cyclopropylmethyl)-6-methyl-N-prop-2-ynylpyridine-2-carboxamide
CID 115532611

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide?
The IUPAC name of 4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide (CID 115532633) is 4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide is C#CCN(CC1CC1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide?
The InChIKey is XQWXOLQVSIGIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-2-9-16(10-11-3-4-11)14(17)12-5-7-13(15)8-6-12/h1,5-8,11H,3-4,9-10H2.
What are the key properties of 4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide?
4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide has a molecular weight of 247.72 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide is sourced from PubChem (CID 115532633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).