N-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide

C13H16BrNO2 — CID 115184081

IUPACN-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide
SMILESO=C(NCc1cccc(Br)c1)C1(CO)CCC1
InChIInChI=1S/C13H16BrNO2/c14-11-4-1-3-10(7-11)8-15-12(17)13(9-16)5-2-6-13/h1,3-4,7,16H,2,5-6,8-9H2,(H,15,17)
InChIKeyZXUNICBKKBWLPR-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.23
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide

N-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide (PubChem CID 115184081) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide
PubChem CID115184081
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC NameN-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide
SMILESO=C(NCc1cccc(Br)c1)C1(CO)CCC1
InChIInChI=1S/C13H16BrNO2/c14-11-4-1-3-10(7-11)8-15-12(17)13(9-16)5-2-6-13/h1,3-4,7,16H,2,5-6,8-9H2,(H,15,17)
InChIKeyZXUNICBKKBWLPR-UHFFFAOYSA-N
XLogP2.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(aminomethyl)-N-[(3-bromophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119705750
N-[(3-bromophenyl)methyl]-1-methylcyclohexane-1-carboxamide
CID 104985996
N-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166513730
N-[(3-bromophenyl)methyl]-3-propylpiperidine-3-carboxamide
CID 63135385
1-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)cyclopropane-1-carboxamide
CID 115182209
3-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]benzoic acid
CID 115448296
1-(hydroxymethyl)-N-[(4-propylphenyl)methyl]cyclobutane-1-carboxamide
CID 115184056
1-(hydroxymethyl)-N-[(4-propan-2-ylphenyl)methyl]cyclobutane-1-carboxamide
CID 115184042
N-benzyl-1-(3-bromophenyl)cyclopropane-1-carboxamide
CID 134034329
3-acetyl-N-[(3-bromophenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 157254948
2-[(3-bromophenyl)methylcarbamoylamino]acetic acid
CID 16781261
1-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxamide
CID 115184071

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide (CID 115184081) is N-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide is O=C(NCc1cccc(Br)c1)C1(CO)CCC1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide?
The InChIKey is ZXUNICBKKBWLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-11-4-1-3-10(7-11)8-15-12(17)13(9-16)5-2-6-13/h1,3-4,7,16H,2,5-6,8-9H2,(H,15,17).
What are the key properties of N-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide?
N-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide has a molecular weight of 298.18 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 115184081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).