4-[2-[1-(3-aminophenyl)butylamino]-4H-azepin-7-yl]-2-methoxyphenol

C23H27N3O2 — CID 163987506

IUPAC4-[2-[1-(3-aminophenyl)butylamino]-4H-azepin-7-yl]-2-methoxyphenol
SMILESCCCC(NC1=CCC=CC(c2ccc(O)c(OC)c2)=N1)c1cccc(N)c1
InChIInChI=1S/C23H27N3O2/c1-3-7-19(16-8-6-9-18(24)14-16)25-23-11-5-4-10-20(26-23)17-12-13-21(27)22(15-17)28-2/h4,6,8-15,19,25,27H,3,5,7,24H2,1-2H3
InChIKeyTXQPKPHIXJXDNY-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.70
Rot. Bonds7

About 4-[2-[1-(3-aminophenyl)butylamino]-4H-azepin-7-yl]-2-methoxyphenol

4-[2-[1-(3-aminophenyl)butylamino]-4H-azepin-7-yl]-2-methoxyphenol (PubChem CID 163987506) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[2-[1-(3-aminophenyl)butylamino]-4H-azepin-7-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[2-[1-(3-aminophenyl)butylamino]-4H-azepin-7-yl]-2-methoxyphenol
PubChem CID163987506
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name4-[2-[1-(3-aminophenyl)butylamino]-4H-azepin-7-yl]-2-methoxyphenol
SMILESCCCC(NC1=CCC=CC(c2ccc(O)c(OC)c2)=N1)c1cccc(N)c1
InChIInChI=1S/C23H27N3O2/c1-3-7-19(16-8-6-9-18(24)14-16)25-23-11-5-4-10-20(26-23)17-12-13-21(27)22(15-17)28-2/h4,6,8-15,19,25,27H,3,5,7,24H2,1-2H3
InChIKeyTXQPKPHIXJXDNY-UHFFFAOYSA-N
XLogP4.70
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-[5-(1-phenylbutylamino)-3-pyridinyl]phenol
CID 11163875
4-[2,6-bis(4-aminophenyl)-4-pyridinyl]-2-methoxyphenol
CID 137136041
2-methoxy-4-[6-(1-phenylpropylamino)pyrazin-2-yl]phenol
CID 135428154
2-methoxy-4-[1-(1-phenylpropylamino)ethyl]phenol
CID 62304525
1-(3-methoxyphenyl)-N-propylbutan-1-amine
CID 60797906
4-buta-1,3-dien-2-yl-6-methoxy-N,4-dimethylcyclohexa-1,5-dien-1-amine;3-[1-[[(E)-but-2-en-2-yl]amino]butyl]aniline
CID 142905017
3-(1-chlorobutyl)aniline
CID 70127245
1-(3-aminophenoxy)butan-1-ol
CID 173226029
4-[4-(4-hydroxyphenyl)hexan-3-yl]-2-methoxyphenol
CID 21123610
4-[(1R)-1-aminopentyl]-2-methoxyphenol;hydrochloride
CID 171203083
4-(1-hydroxyheptyl)-2-methoxyphenol
CID 14035097
2,5-dimethoxy-N-(1-phenylbutyl)aniline
CID 43099657

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3-aminophenyl)butylamino]-4H-azepin-7-yl]-2-methoxyphenol?
The IUPAC name of 4-[2-[1-(3-aminophenyl)butylamino]-4H-azepin-7-yl]-2-methoxyphenol (CID 163987506) is 4-[2-[1-(3-aminophenyl)butylamino]-4H-azepin-7-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[2-[1-(3-aminophenyl)butylamino]-4H-azepin-7-yl]-2-methoxyphenol?
The canonical SMILES for 4-[2-[1-(3-aminophenyl)butylamino]-4H-azepin-7-yl]-2-methoxyphenol is CCCC(NC1=CCC=CC(c2ccc(O)c(OC)c2)=N1)c1cccc(N)c1.
What is the InChIKey of 4-[2-[1-(3-aminophenyl)butylamino]-4H-azepin-7-yl]-2-methoxyphenol?
The InChIKey is TXQPKPHIXJXDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-3-7-19(16-8-6-9-18(24)14-16)25-23-11-5-4-10-20(26-23)17-12-13-21(27)22(15-17)28-2/h4,6,8-15,19,25,27H,3,5,7,24H2,1-2H3.
What are the key properties of 4-[2-[1-(3-aminophenyl)butylamino]-4H-azepin-7-yl]-2-methoxyphenol?
4-[2-[1-(3-aminophenyl)butylamino]-4H-azepin-7-yl]-2-methoxyphenol has a molecular weight of 377.49 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3-aminophenyl)butylamino]-4H-azepin-7-yl]-2-methoxyphenol is sourced from PubChem (CID 163987506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).