N-[(3-chloro-1-adamantyl)methyl]-4-methylbenzamide

C19H24ClNO — CID 4635745

IUPACN-[(3-chloro-1-adamantyl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC23CC4CC(CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C19H24ClNO/c1-13-2-4-16(5-3-13)17(22)21-12-18-7-14-6-15(8-18)10-19(20,9-14)11-18/h2-5,14-15H,6-12H2,1H3,(H,21,22)
InChIKeyZSDADPFIJFRFIV-UHFFFAOYSA-N
MW317.86 g/mol
LogP4.30
Rot. Bonds3

About N-[(3-chloro-1-adamantyl)methyl]-4-methylbenzamide

N-[(3-chloro-1-adamantyl)methyl]-4-methylbenzamide (PubChem CID 4635745) has the molecular formula C19H24ClNO and a molecular weight of 317.86 g/mol. Its IUPAC name is N-[(3-chloro-1-adamantyl)methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3-chloro-1-adamantyl)methyl]-4-methylbenzamide
PubChem CID4635745
Molecular FormulaC19H24ClNO
Molecular Weight317.86 g/mol
Exact Mass317.15
IUPAC NameN-[(3-chloro-1-adamantyl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC23CC4CC(CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C19H24ClNO/c1-13-2-4-16(5-3-13)17(22)21-12-18-7-14-6-15(8-18)10-19(20,9-14)11-18/h2-5,14-15H,6-12H2,1H3,(H,21,22)
InChIKeyZSDADPFIJFRFIV-UHFFFAOYSA-N
XLogP4.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-Dimethylethyl)-N-(phenylmethyl)benzamide
CID 809338
4-Tert-butyl-N-(2-phenylethyl)benzamide
CID 809340
N-[(4-chlorophenyl)methyl]-4-ethylbenzamide
CID 2097068
N-(1-adamantylmethyl)-2-chlorobenzamide
CID 2933256
N-[(adamantan-1-yl)methyl]benzamide
CID 3452818
N-(1-adamantylmethyl)-2-methylbenzamide
CID 8923919
N-(1-adamantylmethyl)-2,3-dichlorobenzamide
CID 8923923
4-isopropyl-N-(3-phenylpropyl)benzamide
CID 2169905
N-[2-(1-adamantylamino)-2-oxoethyl]-4-methylbenzamide
CID 17513598
N-[2-(1-adamantyl)ethyl]-2-chlorobenzamide
CID 2930799
N-benzyladamantane-1-carboxamide
CID 3826889
N-(1-adamantylmethyl)-2,4-dichlorobenzamide
CID 5229632

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-adamantyl)methyl]-4-methylbenzamide?
The IUPAC name of N-[(3-chloro-1-adamantyl)methyl]-4-methylbenzamide (CID 4635745) is N-[(3-chloro-1-adamantyl)methyl]-4-methylbenzamide.
What is the SMILES notation for N-[(3-chloro-1-adamantyl)methyl]-4-methylbenzamide?
The canonical SMILES for N-[(3-chloro-1-adamantyl)methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC23CC4CC(CC(Cl)(C4)C2)C3)cc1.
What is the InChIKey of N-[(3-chloro-1-adamantyl)methyl]-4-methylbenzamide?
The InChIKey is ZSDADPFIJFRFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO/c1-13-2-4-16(5-3-13)17(22)21-12-18-7-14-6-15(8-18)10-19(20,9-14)11-18/h2-5,14-15H,6-12H2,1H3,(H,21,22).
What are the key properties of N-[(3-chloro-1-adamantyl)methyl]-4-methylbenzamide?
N-[(3-chloro-1-adamantyl)methyl]-4-methylbenzamide has a molecular weight of 317.86 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-adamantyl)methyl]-4-methylbenzamide is sourced from PubChem (CID 4635745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).