N-[(4-bromophenyl)methyl]adamantane-2-carboxamide

C18H22BrNO — CID 81100708

IUPACN-[(4-bromophenyl)methyl]adamantane-2-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H22BrNO/c19-16-3-1-11(2-4-16)10-20-18(21)17-14-6-12-5-13(8-14)9-15(17)7-12/h1-4,12-15,17H,5-10H2,(H,20,21)
InChIKeyGRTJKHYZIIVRPM-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.14
Rot. Bonds3

About N-[(4-bromophenyl)methyl]adamantane-2-carboxamide

N-[(4-bromophenyl)methyl]adamantane-2-carboxamide (PubChem CID 81100708) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]adamantane-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]adamantane-2-carboxamide
PubChem CID81100708
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-[(4-bromophenyl)methyl]adamantane-2-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H22BrNO/c19-16-3-1-11(2-4-16)10-20-18(21)17-14-6-12-5-13(8-14)9-15(17)7-12/h1-4,12-15,17H,5-10H2,(H,20,21)
InChIKeyGRTJKHYZIIVRPM-UHFFFAOYSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-benzyladamantane-2-carboxamide
CID 51191471
N-(pyridin-3-ylmethyl)adamantane-2-carboxamide
CID 46532026
3-[(4-bromophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103549862
3-amino-N-[(4-bromophenyl)methyl]cyclopentane-1-carboxamide
CID 66030877
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434
(2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 121231100
3-amino-N-[(4-bromophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119702505
3-amino-N-[(4-bromophenyl)methyl]cyclohexane-1-carboxamide
CID 63041803
(1R,2R,3R,4S)-2-N-(3-aminopropyl)-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495853
N-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 106738652
N-(1H-1,2,4-triazol-5-ylmethyl)adamantane-2-carboxamide
CID 78971785
N-[(4-hydroxyphenyl)methyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103801537

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]adamantane-2-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]adamantane-2-carboxamide (CID 81100708) is N-[(4-bromophenyl)methyl]adamantane-2-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]adamantane-2-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]adamantane-2-carboxamide is O=C(NCc1ccc(Br)cc1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[(4-bromophenyl)methyl]adamantane-2-carboxamide?
The InChIKey is GRTJKHYZIIVRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c19-16-3-1-11(2-4-16)10-20-18(21)17-14-6-12-5-13(8-14)9-15(17)7-12/h1-4,12-15,17H,5-10H2,(H,20,21).
What are the key properties of N-[(4-bromophenyl)methyl]adamantane-2-carboxamide?
N-[(4-bromophenyl)methyl]adamantane-2-carboxamide has a molecular weight of 348.28 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]adamantane-2-carboxamide is sourced from PubChem (CID 81100708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).