2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol

C14H22BrN3O — CID 107214075

IUPAC2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol
SMILESNc1cc(Br)cc(CN2CCCN(CCO)CC2)c1
InChIInChI=1S/C14H22BrN3O/c15-13-8-12(9-14(16)10-13)11-18-3-1-2-17(4-5-18)6-7-19/h8-10,19H,1-7,11,16H2
InChIKeyFTXSBBRUFNBDBH-UHFFFAOYSA-N
MW328.25 g/mol
LogP1.53
Rot. Bonds4

About 2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol

2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107214075) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol
PubChem CID107214075
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol
SMILESNc1cc(Br)cc(CN2CCCN(CCO)CC2)c1
InChIInChI=1S/C14H22BrN3O/c15-13-8-12(9-14(16)10-13)11-18-3-1-2-17(4-5-18)6-7-19/h8-10,19H,1-7,11,16H2
InChIKeyFTXSBBRUFNBDBH-UHFFFAOYSA-N
XLogP1.53
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107214059
1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 103349966
2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 105407826
(3-amino-5-bromophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210175
1-[4-[(3-amino-5-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 103349981
2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol
CID 82183767
2-[4-[(2-hydrazinyl-4-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107226403
1-[(3-amino-5-bromophenyl)methyl]-4-methylpiperidin-3-ol
CID 103350030
3-bromo-5-(oxazinan-2-ylmethyl)aniline
CID 103350008
2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 118140352
1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 112646089
2-[(3-amino-5-bromophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 103350000

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol (CID 107214075) is 2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol is Nc1cc(Br)cc(CN2CCCN(CCO)CC2)c1.
What is the InChIKey of 2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is FTXSBBRUFNBDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c15-13-8-12(9-14(16)10-13)11-18-3-1-2-17(4-5-18)6-7-19/h8-10,19H,1-7,11,16H2.
What are the key properties of 2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 328.25 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107214075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).