2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol

C15H24ClN3O — CID 107223737

IUPAC2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol
SMILESCNCc1ccc(Cl)cc1N1CCCN(CCO)CC1
InChIInChI=1S/C15H24ClN3O/c1-17-12-13-3-4-14(16)11-15(13)19-6-2-5-18(7-8-19)9-10-20/h3-4,11,17,20H,2,5-10,12H2,1H3
InChIKeyZJXOOSYXUGFQJO-UHFFFAOYSA-N
MW297.83 g/mol
LogP1.56
Rot. Bonds5

About 2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol

2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107223737) has the molecular formula C15H24ClN3O and a molecular weight of 297.83 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol
PubChem CID107223737
Molecular FormulaC15H24ClN3O
Molecular Weight297.83 g/mol
Exact Mass297.16
IUPAC Name2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol
SMILESCNCc1ccc(Cl)cc1N1CCCN(CCO)CC1
InChIInChI=1S/C15H24ClN3O/c1-17-12-13-3-4-14(16)11-15(13)19-6-2-5-18(7-8-19)9-10-20/h3-4,11,17,20H,2,5-10,12H2,1H3
InChIKeyZJXOOSYXUGFQJO-UHFFFAOYSA-N
XLogP1.56
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol with MolForge

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Related Compounds

2-[4-[5-chloro-2-(ethylaminomethyl)phenyl]piperazin-1-yl]ethanol
CID 114848526
2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol
CID 107214036
2-[4-[4-chloro-2-(ethylaminomethyl)phenyl]piperazin-1-yl]ethanol
CID 114848529
N-[[4-chloro-2-(4-ethylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 114847648
1-[5-chloro-2-(methylaminomethyl)phenyl]-3-methylpiperidin-4-ol
CID 114853985
N-[[4-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 114847720
1-[4-chloro-2-(3,4-dimethylpiperidin-1-yl)phenyl]-N-methylmethanamine
CID 114853729
1-[4-chloro-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]-N-methylmethanamine
CID 114851558
N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine
CID 114850847
2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 79839795
2-[5-chloro-2-(methylaminomethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 114853359
1-(4-bromo-2-piperidin-1-ylphenyl)-N-methylmethanamine
CID 43281124

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol (CID 107223737) is 2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol is CNCc1ccc(Cl)cc1N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is ZJXOOSYXUGFQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O/c1-17-12-13-3-4-14(16)11-15(13)19-6-2-5-18(7-8-19)9-10-20/h3-4,11,17,20H,2,5-10,12H2,1H3.
What are the key properties of 2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 297.83 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-2-(methylaminomethyl)phenyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107223737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).