N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide

C17H21ClN2O — CID 16772902

IUPACN-(3-amino-4-chlorophenyl)adamantane-1-carboxamide
SMILESNc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1Cl
InChIInChI=1S/C17H21ClN2O/c18-14-2-1-13(6-15(14)19)20-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9,19H2,(H,20,21)
InChIKeyGJJDMBHOCIJURT-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.08
Rot. Bonds2

About N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide

N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide (PubChem CID 16772902) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)adamantane-1-carboxamide
PubChem CID16772902
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC NameN-(3-amino-4-chlorophenyl)adamantane-1-carboxamide
SMILESNc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1Cl
InChIInChI=1S/C17H21ClN2O/c18-14-2-1-13(6-15(14)19)20-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9,19H2,(H,20,21)
InChIKeyGJJDMBHOCIJURT-UHFFFAOYSA-N
XLogP4.08
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787579
N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide
CID 2917667
N-[3-chloro-4-(diethylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 34746637
N-(3-hydroxyphenyl)adamantane-1-carboxamide
CID 4623893
N-(2,3-dihydro-1,4-benzodioxin-6-yl)adamantane-1-carboxamide
CID 2862065
N-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide
CID 104779359
N-(4-formylphenyl)adamantane-1-carboxamide
CID 106912217
N-(4-formamidophenyl)adamantane-1-carboxamide
CID 168653489
3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid
CID 23888644
N-(4-acetylphenyl)adamantane-1-carboxamide
CID 2836424
N-[4-(butanoylamino)phenyl]adamantane-1-carboxamide
CID 54787349
N-(4-trimethylsilylphenyl)adamantane-1-carboxamide
CID 171577278

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide (CID 16772902) is N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide is Nc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1Cl.
What is the InChIKey of N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide?
The InChIKey is GJJDMBHOCIJURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c18-14-2-1-13(6-15(14)19)20-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9,19H2,(H,20,21).
What are the key properties of N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide?
N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide has a molecular weight of 304.82 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 16772902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).