1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone

C14H19BrN2O2 — CID 82986155

IUPAC1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cccc(Br)c2O)CC1
InChIInChI=1S/C14H19BrN2O2/c1-11(18)17-7-3-6-16(8-9-17)10-12-4-2-5-13(15)14(12)19/h2,4-5,19H,3,6-10H2,1H3
InChIKeyURAXJKAOLWANRG-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.21
Rot. Bonds2

About 1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 82986155) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID82986155
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cccc(Br)c2O)CC1
InChIInChI=1S/C14H19BrN2O2/c1-11(18)17-7-3-6-16(8-9-17)10-12-4-2-5-13(15)14(12)19/h2,4-5,19H,3,6-10H2,1H3
InChIKeyURAXJKAOLWANRG-UHFFFAOYSA-N
XLogP2.21
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-(pyrrolidin-1-ylmethyl)phenol
CID 78916446
2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol
CID 82974919
2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol
CID 82981234
1-[4-[(5-bromo-2-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 56789122
2-bromo-6-[(4-tert-butylpiperidin-1-yl)methyl]phenol
CID 82986532
1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62466270
1-[4-[(5-amino-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004194
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 82974119
1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 106993660
1-[4-[(3-amino-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 43509104
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 82986155) is 1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2cccc(Br)c2O)CC1.
What is the InChIKey of 1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is URAXJKAOLWANRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-11(18)17-7-3-6-16(8-9-17)10-12-4-2-5-13(15)14(12)19/h2,4-5,19H,3,6-10H2,1H3.
What are the key properties of 1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 327.22 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 82986155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).