2-(2-adamantylmethyl)aniline;N-[2-(2-adamantylmethyl)phenyl]benzamide;benzoyl chloride

C48H55ClN2O2 — CID 161165840

IUPAC2-(2-adamantylmethyl)aniline;N-[2-(2-adamantylmethyl)phenyl]benzamide;benzoyl chloride
SMILESNc1ccccc1CC1C2CC3CC(C2)CC1C3.O=C(Cl)c1ccccc1.O=C(Nc1ccccc1CC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C24H27NO.C17H23N.C7H5ClO/c26-24(18-6-2-1-3-7-18)25-23-9-5-4-8-19(23)15-22-20-11-16-10-17(13-20)14-21(22)12-16;18-17-4-2-1-3-13(17)10-16-14-6-11-5-12(8-14)9-15(16)7-11;8-7(9)6-4-2-1-3-5-6/h1-9,16-17,20-22H,10-15H2,(H,25,26);1-4,11-12,14-16H,5-10,18H2;1-5H
InChIKeyUQNHUMFYIBXJNF-UHFFFAOYSA-N
MW727.43 g/mol
LogP11.50
Rot. Bonds7

About 2-(2-adamantylmethyl)aniline;N-[2-(2-adamantylmethyl)phenyl]benzamide;benzoyl chloride

2-(2-adamantylmethyl)aniline;N-[2-(2-adamantylmethyl)phenyl]benzamide;benzoyl chloride (PubChem CID 161165840) has the molecular formula C48H55ClN2O2 and a molecular weight of 727.43 g/mol. Its IUPAC name is 2-(2-adamantylmethyl)aniline;N-[2-(2-adamantylmethyl)phenyl]benzamide;benzoyl chloride.

Molecular Properties

Compound Name2-(2-adamantylmethyl)aniline;N-[2-(2-adamantylmethyl)phenyl]benzamide;benzoyl chloride
PubChem CID161165840
Molecular FormulaC48H55ClN2O2
Molecular Weight727.43 g/mol
Exact Mass726.40
IUPAC Name2-(2-adamantylmethyl)aniline;N-[2-(2-adamantylmethyl)phenyl]benzamide;benzoyl chloride
SMILESNc1ccccc1CC1C2CC3CC(C2)CC1C3.O=C(Cl)c1ccccc1.O=C(Nc1ccccc1CC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C24H27NO.C17H23N.C7H5ClO/c26-24(18-6-2-1-3-7-18)25-23-9-5-4-8-19(23)15-22-20-11-16-10-17(13-20)14-21(22)12-16;18-17-4-2-1-3-13(17)10-16-14-6-11-5-12(8-14)9-15(16)7-11;8-7(9)6-4-2-1-3-5-6/h1-9,16-17,20-22H,10-15H2,(H,25,26);1-4,11-12,14-16H,5-10,18H2;1-5H
InChIKeyUQNHUMFYIBXJNF-UHFFFAOYSA-N
XLogP11.50
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.43
LogP ≤ 511.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclopropylmethyl)phenyl]benzamide
CID 91703615
N-[2-[2-(2-adamantylmethyl)phenyl]phenyl]adamantan-2-amine;2-(2-aminophenyl)aniline
CID 159663983
N-(2-aminophenyl)adamantane-2-carboxamide;hydrochloride
CID 119422484
N-[2-(sulfanylmethyl)phenyl]benzamide
CID 173232561
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
4-amino-N-[2-(2-amino-2-oxoethyl)phenyl]benzamide
CID 43697115
N-(2-adamantyl)-3-benzamido-4-methylbenzamide
CID 78862723
4-carbamothioyl-N-(2-ethylphenyl)benzamide
CID 24701892
1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea
CID 5122456
4-N-(2-aminophenyl)-1-N-(cyclopropylmethyl)benzene-1,4-dicarboxamide
CID 10380630
zinc bis(2-benzamidobenzoate)
CID 67586546
N-(2-adamantyl)-2-aminobenzamide
CID 61214981

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantylmethyl)aniline;N-[2-(2-adamantylmethyl)phenyl]benzamide;benzoyl chloride?
The IUPAC name of 2-(2-adamantylmethyl)aniline;N-[2-(2-adamantylmethyl)phenyl]benzamide;benzoyl chloride (CID 161165840) is 2-(2-adamantylmethyl)aniline;N-[2-(2-adamantylmethyl)phenyl]benzamide;benzoyl chloride.
What is the SMILES notation for 2-(2-adamantylmethyl)aniline;N-[2-(2-adamantylmethyl)phenyl]benzamide;benzoyl chloride?
The canonical SMILES for 2-(2-adamantylmethyl)aniline;N-[2-(2-adamantylmethyl)phenyl]benzamide;benzoyl chloride is Nc1ccccc1CC1C2CC3CC(C2)CC1C3.O=C(Cl)c1ccccc1.O=C(Nc1ccccc1CC1C2CC3CC(C2)CC1C3)c1ccccc1.
What is the InChIKey of 2-(2-adamantylmethyl)aniline;N-[2-(2-adamantylmethyl)phenyl]benzamide;benzoyl chloride?
The InChIKey is UQNHUMFYIBXJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO.C17H23N.C7H5ClO/c26-24(18-6-2-1-3-7-18)25-23-9-5-4-8-19(23)15-22-20-11-16-10-17(13-20)14-21(22)12-16;18-17-4-2-1-3-13(17)10-16-14-6-11-5-12(8-14)9-15(16)7-11;8-7(9)6-4-2-1-3-5-6/h1-9,16-17,20-22H,10-15H2,(H,25,26);1-4,11-12,14-16H,5-10,18H2;1-5H.
What are the key properties of 2-(2-adamantylmethyl)aniline;N-[2-(2-adamantylmethyl)phenyl]benzamide;benzoyl chloride?
2-(2-adamantylmethyl)aniline;N-[2-(2-adamantylmethyl)phenyl]benzamide;benzoyl chloride has a molecular weight of 727.43 g/mol, XLogP of 11.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantylmethyl)aniline;N-[2-(2-adamantylmethyl)phenyl]benzamide;benzoyl chloride is sourced from PubChem (CID 161165840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).