3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide

C15H20BrNO2 — CID 103707638

IUPAC3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NCC1CCCC(O)C1
InChIInChI=1S/C15H20BrNO2/c1-10-13(6-3-7-14(10)16)15(19)17-9-11-4-2-5-12(18)8-11/h3,6-7,11-12,18H,2,4-5,8-9H2,1H3,(H,17,19)
InChIKeyTXHYHZZCFCTPLX-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.04
Rot. Bonds3

About 3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide

3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide (PubChem CID 103707638) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide
PubChem CID103707638
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NCC1CCCC(O)C1
InChIInChI=1S/C15H20BrNO2/c1-10-13(6-3-7-14(10)16)15(19)17-9-11-4-2-5-12(18)8-11/h3,6-7,11-12,18H,2,4-5,8-9H2,1H3,(H,17,19)
InChIKeyTXHYHZZCFCTPLX-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[(4-hydroxycyclohexyl)methyl]-2-methylbenzamide
CID 114146596
2-amino-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103950315
3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide
CID 114317339
N-[(3-aminocyclohexyl)methyl]-3-hydroxy-2-methylbenzamide
CID 106123416
5-bromo-2-chloro-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103690984
5-amino-N-[(3-hydroxycyclohexyl)methyl]-2,4-dimethylbenzamide
CID 106118990
2-chloro-N-[(3-hydroxycyclohexyl)methyl]pyridine-3-carboxamide
CID 103691065
3-bromo-2-chloro-N-(cyclobutylmethyl)benzamide
CID 103988581
2-ethylsulfinyl-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 111459737
2-fluoro-N-[(3-hydroxycyclohexyl)methyl]-4-methylbenzamide
CID 103733972
N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 103691205
N-[(4-hydroxycyclohexyl)methyl]-2,3-dimethylbenzamide
CID 106123854

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide?
The IUPAC name of 3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide (CID 103707638) is 3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide is Cc1c(Br)cccc1C(=O)NCC1CCCC(O)C1.
What is the InChIKey of 3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide?
The InChIKey is TXHYHZZCFCTPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-10-13(6-3-7-14(10)16)15(19)17-9-11-4-2-5-12(18)8-11/h3,6-7,11-12,18H,2,4-5,8-9H2,1H3,(H,17,19).
What are the key properties of 3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide?
3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide has a molecular weight of 326.23 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide is sourced from PubChem (CID 103707638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).