2-[4-[2-amino-1-(2-bromophenyl)propyl]-1,4-diazepan-1-yl]ethanol

C16H26BrN3O — CID 107214066

IUPAC2-[4-[2-amino-1-(2-bromophenyl)propyl]-1,4-diazepan-1-yl]ethanol
SMILESCC(N)C(c1ccccc1Br)N1CCCN(CCO)CC1
InChIInChI=1S/C16H26BrN3O/c1-13(18)16(14-5-2-3-6-15(14)17)20-8-4-7-19(9-10-20)11-12-21/h2-3,5-6,13,16,21H,4,7-12,18H2,1H3
InChIKeyQNYQNZYCJIIQHY-UHFFFAOYSA-N
MW356.31 g/mol
LogP1.84
Rot. Bonds5

About 2-[4-[2-amino-1-(2-bromophenyl)propyl]-1,4-diazepan-1-yl]ethanol

2-[4-[2-amino-1-(2-bromophenyl)propyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107214066) has the molecular formula C16H26BrN3O and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-[4-[2-amino-1-(2-bromophenyl)propyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-amino-1-(2-bromophenyl)propyl]-1,4-diazepan-1-yl]ethanol
PubChem CID107214066
Molecular FormulaC16H26BrN3O
Molecular Weight356.31 g/mol
Exact Mass355.13
IUPAC Name2-[4-[2-amino-1-(2-bromophenyl)propyl]-1,4-diazepan-1-yl]ethanol
SMILESCC(N)C(c1ccccc1Br)N1CCCN(CCO)CC1
InChIInChI=1S/C16H26BrN3O/c1-13(18)16(14-5-2-3-6-15(14)17)20-8-4-7-19(9-10-20)11-12-21/h2-3,5-6,13,16,21H,4,7-12,18H2,1H3
InChIKeyQNYQNZYCJIIQHY-UHFFFAOYSA-N
XLogP1.84
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromophenyl)-1-(4-ethylpiperazin-1-yl)propan-2-amine
CID 55022921
2-[4-[1-(2-bromophenyl)ethyl]piperazin-1-yl]ethanol
CID 47520556
2-[4-[2-amino-1-(4-bromothiophen-2-yl)propyl]-1,4-diazepan-1-yl]ethanol
CID 107214147
4-[2-amino-1-(2-bromophenyl)propyl]-1-methyl-1,4-diazepan-2-one
CID 102888473
1-(8-azaspiro[4.5]decan-8-yl)-1-(2-bromophenyl)propan-2-amine
CID 63404089
1-(2-bromophenyl)-1-(3-ethyl-4-methylpiperazin-1-yl)propan-2-amine
CID 63605563
2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061644
2-[4-[2-[(1S)-1-aminoethyl]phenyl]piperazin-1-yl]ethanol
CID 55189416
3-(azocan-1-yl)-1-(2-bromophenyl)propan-1-amine
CID 55098260
1-(2-bromophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-2-amine
CID 79165611
2-[1-[2-amino-1-(2-bromophenyl)butyl]piperidin-3-yl]ethanol
CID 107227144
1-[1-[3-amino-3-(2-bromophenyl)propyl]piperidin-4-yl]ethanol
CID 106837828

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-1-(2-bromophenyl)propyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[2-amino-1-(2-bromophenyl)propyl]-1,4-diazepan-1-yl]ethanol (CID 107214066) is 2-[4-[2-amino-1-(2-bromophenyl)propyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-amino-1-(2-bromophenyl)propyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-amino-1-(2-bromophenyl)propyl]-1,4-diazepan-1-yl]ethanol is CC(N)C(c1ccccc1Br)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-[2-amino-1-(2-bromophenyl)propyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is QNYQNZYCJIIQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O/c1-13(18)16(14-5-2-3-6-15(14)17)20-8-4-7-19(9-10-20)11-12-21/h2-3,5-6,13,16,21H,4,7-12,18H2,1H3.
What are the key properties of 2-[4-[2-amino-1-(2-bromophenyl)propyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[2-amino-1-(2-bromophenyl)propyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 356.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-1-(2-bromophenyl)propyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107214066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).