2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol

C14H22ClN3O — CID 107214036

IUPAC2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol
SMILESNCc1ccc(Cl)cc1N1CCCN(CCO)CC1
InChIInChI=1S/C14H22ClN3O/c15-13-3-2-12(11-16)14(10-13)18-5-1-4-17(6-7-18)8-9-19/h2-3,10,19H,1,4-9,11,16H2
InChIKeyHUIOYKRZPCWMCU-UHFFFAOYSA-N
MW283.80 g/mol
LogP1.30
Rot. Bonds4

About 2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol

2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107214036) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is 2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol
PubChem CID107214036
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC Name2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol
SMILESNCc1ccc(Cl)cc1N1CCCN(CCO)CC1
InChIInChI=1S/C14H22ClN3O/c15-13-3-2-12(11-16)14(10-13)18-5-1-4-17(6-7-18)8-9-19/h2-3,10,19H,1,4-9,11,16H2
InChIKeyHUIOYKRZPCWMCU-UHFFFAOYSA-N
XLogP1.30
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol (CID 107214036) is 2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol is NCc1ccc(Cl)cc1N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is HUIOYKRZPCWMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c15-13-3-2-12(11-16)14(10-13)18-5-1-4-17(6-7-18)8-9-19/h2-3,10,19H,1,4-9,11,16H2.
What are the key properties of 2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 283.80 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107214036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).