2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol

C16H27N3O — CID 107223405

IUPAC2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol
SMILESCNC(C)c1ccc(N2CCCN(CCO)CC2)cc1
InChIInChI=1S/C16H27N3O/c1-14(17-2)15-4-6-16(7-5-15)19-9-3-8-18(10-11-19)12-13-20/h4-7,14,17,20H,3,8-13H2,1-2H3
InChIKeyYEEAVVGJEATATI-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.47
Rot. Bonds5

About 2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol

2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107223405) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol
PubChem CID107223405
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol
SMILESCNC(C)c1ccc(N2CCCN(CCO)CC2)cc1
InChIInChI=1S/C16H27N3O/c1-14(17-2)15-4-6-16(7-5-15)19-9-3-8-18(10-11-19)12-13-20/h4-7,14,17,20H,3,8-13H2,1-2H3
InChIKeyYEEAVVGJEATATI-UHFFFAOYSA-N
XLogP1.47
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]ethanol
CID 107223590
N-methyl-1-(4-pyrrolidin-1-ylphenyl)ethanamine
CID 43283919
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide
CID 63310106
[1-[4-[1-(methylamino)ethyl]phenyl]piperidin-3-yl]methanol
CID 43590379
1-[4-[1-(methylamino)ethyl]phenyl]piperidin-4-ol
CID 43284297
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 110884154
2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol
CID 107213976
2-[4-(4-bromophenyl)piperazin-1-yl]ethanol
CID 82124353
2-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]ethanol
CID 82346708
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide
CID 107223259
N-methyl-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanamine
CID 43283904
2-[4-(5-propan-2-ylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanol
CID 155198588

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol (CID 107223405) is 2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol is CNC(C)c1ccc(N2CCCN(CCO)CC2)cc1.
What is the InChIKey of 2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is YEEAVVGJEATATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-14(17-2)15-4-6-16(7-5-15)19-9-3-8-18(10-11-19)12-13-20/h4-7,14,17,20H,3,8-13H2,1-2H3.
What are the key properties of 2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 277.41 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107223405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).