1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone

C14H20BrN3O — CID 103349966

IUPAC1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cc(N)cc(Br)c2)CC1
InChIInChI=1S/C14H20BrN3O/c1-11(19)18-4-2-3-17(5-6-18)10-12-7-13(15)9-14(16)8-12/h7-9H,2-6,10,16H2,1H3
InChIKeyMZGDNGXKXQGAPU-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.09
Rot. Bonds2

About 1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 103349966) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID103349966
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cc(N)cc(Br)c2)CC1
InChIInChI=1S/C14H20BrN3O/c1-11(19)18-4-2-3-17(5-6-18)10-12-7-13(15)9-14(16)8-12/h7-9H,2-6,10,16H2,1H3
InChIKeyMZGDNGXKXQGAPU-UHFFFAOYSA-N
XLogP2.09
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 112646089
2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107214075
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004147
1-[4-[(5-amino-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004194
1-[4-[(5-bromo-2-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 56789122
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide
CID 63881119
(3-amino-5-bromophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210175
1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62466270
1-[4-[[2-(methylamino)-4-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 62463955
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile
CID 63885773
1-[4-[[2-(ethylamino)-4-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 62464134

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 103349966) is 1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2cc(N)cc(Br)c2)CC1.
What is the InChIKey of 1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is MZGDNGXKXQGAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-11(19)18-4-2-3-17(5-6-18)10-12-7-13(15)9-14(16)8-12/h7-9H,2-6,10,16H2,1H3.
What are the key properties of 1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 326.24 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 103349966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).