5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline

C20H27N3O — CID 82256290

IUPAC5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline
SMILESNc1cc(CCN2CCCNCC2)ccc1OCc1ccccc1
InChIInChI=1S/C20H27N3O/c21-19-15-17(9-13-23-12-4-10-22-11-14-23)7-8-20(19)24-16-18-5-2-1-3-6-18/h1-3,5-8,15,22H,4,9-14,16,21H2
InChIKeyCDIFDTRKQBBHSB-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.69
Rot. Bonds6

About 5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline

5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline (PubChem CID 82256290) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline.

Molecular Properties

Compound Name5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline
PubChem CID82256290
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline
SMILESNc1cc(CCN2CCCNCC2)ccc1OCc1ccccc1
InChIInChI=1S/C20H27N3O/c21-19-15-17(9-13-23-12-4-10-22-11-14-23)7-8-20(19)24-16-18-5-2-1-3-6-18/h1-3,5-8,15,22H,4,9-14,16,21H2
InChIKeyCDIFDTRKQBBHSB-UHFFFAOYSA-N
XLogP2.69
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.69
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

1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 14869439
5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline
CID 82256209
bis(1-(2-phenylethyl)piperazine);dihydrochloride
CID 102602644
3-(2-piperazin-1-ylethyl)aniline
CID 82071066
1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
CID 82289921
benzyl 4-(1,4-diazepan-1-yl)butanoate
CID 164946182
5-(3-piperazin-1-ylpropyl)-2-propan-2-yloxyaniline
CID 82071077
1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
CID 82079414
1-(2-phenylmethoxy-5-propylphenyl)-2-piperazin-1-ylethanol
CID 4676253
1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane
CID 82482788
2-phenylmethoxy-5-[3-(propan-2-ylamino)propyl]aniline
CID 82153119
1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol
CID 82135912

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline?
The IUPAC name of 5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline (CID 82256290) is 5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline.
What is the SMILES notation for 5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline?
The canonical SMILES for 5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline is Nc1cc(CCN2CCCNCC2)ccc1OCc1ccccc1.
What is the InChIKey of 5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline?
The InChIKey is CDIFDTRKQBBHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c21-19-15-17(9-13-23-12-4-10-22-11-14-23)7-8-20(19)24-16-18-5-2-1-3-6-18/h1-3,5-8,15,22H,4,9-14,16,21H2.
What are the key properties of 5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline?
5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline has a molecular weight of 325.46 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline is sourced from PubChem (CID 82256290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).