N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide

C17H15ClN2O — CID 60813543

IUPACN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide
SMILESCc1cc(C#CCN)ccc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O/c1-12-11-13(3-2-10-19)4-9-16(12)20-17(21)14-5-7-15(18)8-6-14/h4-9,11H,10,19H2,1H3,(H,20,21)
InChIKeyYSDJBAVKIBKCTC-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.21
Rot. Bonds2

About N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide

N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide (PubChem CID 60813543) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide
PubChem CID60813543
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide
SMILESCc1cc(C#CCN)ccc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O/c1-12-11-13(3-2-10-19)4-9-16(12)20-17(21)14-5-7-15(18)8-6-14/h4-9,11H,10,19H2,1H3,(H,20,21)
InChIKeyYSDJBAVKIBKCTC-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)-2-methylphenyl]-4-hydroxybenzamide
CID 60813882
4-chloro-N-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]benzamide
CID 60804356
4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide
CID 60821609
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 60814218
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]pyridine-2-carboxamide
CID 60813372
methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813432
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-3-methoxypropanamide
CID 62589692
4-(3-aminoprop-1-ynyl)-N-(4-fluoro-3-methylphenyl)benzamide
CID 62813798
4-chloro-N-[4-[(4-chlorobenzoyl)amino]-3-methylphenyl]benzamide
CID 27042156
2-methylpropyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813431
N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide
CID 63211851
5-(3-aminoprop-1-ynyl)-N-(4-chloro-2-methylphenyl)-4-methylthiophene-2-carboxamide
CID 79977293

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide (CID 60813543) is N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide is Cc1cc(C#CCN)ccc1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide?
The InChIKey is YSDJBAVKIBKCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-12-11-13(3-2-10-19)4-9-16(12)20-17(21)14-5-7-15(18)8-6-14/h4-9,11H,10,19H2,1H3,(H,20,21).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide?
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide 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)-2-methylphenyl]-4-chlorobenzamide is sourced from PubChem (CID 60813543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).