N-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide

C17H15ClN2O — CID 82874678

IUPACN-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)Nc1ccc(C#CCN)cc1
InChIInChI=1S/C17H15ClN2O/c1-12-4-7-14(18)11-16(12)17(21)20-15-8-5-13(6-9-15)3-2-10-19/h4-9,11H,10,19H2,1H3,(H,20,21)
InChIKeySBLNXBCRHHARDQ-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.21
Rot. Bonds2

About N-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide

N-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide (PubChem CID 82874678) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide
PubChem CID82874678
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC NameN-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)Nc1ccc(C#CCN)cc1
InChIInChI=1S/C17H15ClN2O/c1-12-4-7-14(18)11-16(12)17(21)20-15-8-5-13(6-9-15)3-2-10-19/h4-9,11H,10,19H2,1H3,(H,20,21)
InChIKeySBLNXBCRHHARDQ-UHFFFAOYSA-N
XLogP3.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.21
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-[4-(3-aminoprop-1-ynyl)phenyl]-2-methylbenzamide
CID 60803408
N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide
CID 63211851
4-(3-aminoprop-1-ynyl)-N-(4-fluoro-3-methylphenyl)benzamide
CID 62813798
5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide
CID 65310829
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-5-chloro-2-methylbenzamide
CID 82874779
5-(3-aminoprop-1-ynyl)-2-methyl-N-(1,2-oxazol-4-yl)benzamide
CID 65309930
N-[4-(3-aminoprop-1-ynyl)phenyl]-2,6-dimethylpyridine-3-carboxamide
CID 62828528
5-(3-aminoprop-1-ynyl)-N-(2-fluorophenyl)-2-methylbenzamide
CID 65310924
N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65311034
5-(3-aminoprop-1-ynyl)-N-(4-fluoro-3-methylphenyl)pyridine-2-carboxamide
CID 62952492
5-(3-aminoprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310729
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylbenzoic acid
CID 82877012

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide (CID 82874678) is N-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide is Cc1ccc(Cl)cc1C(=O)Nc1ccc(C#CCN)cc1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide?
The InChIKey is SBLNXBCRHHARDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-12-4-7-14(18)11-16(12)17(21)20-15-8-5-13(6-9-15)3-2-10-19/h4-9,11H,10,19H2,1H3,(H,20,21).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide?
N-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide has a molecular weight of 298.77 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide is sourced from PubChem (CID 82874678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).