2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol

C14H23N3O — CID 107213976

IUPAC2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol
SMILESCc1ccc(N2CCCN(CCO)CC2)cc1N
InChIInChI=1S/C14H23N3O/c1-12-3-4-13(11-14(12)15)17-6-2-5-16(7-8-17)9-10-18/h3-4,11,18H,2,5-10,15H2,1H3
InChIKeyYLWLFFMZHZTNNQ-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.08
Rot. Bonds3

About 2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol

2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol (PubChem CID 107213976) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol
PubChem CID107213976
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol
SMILESCc1ccc(N2CCCN(CCO)CC2)cc1N
InChIInChI=1S/C14H23N3O/c1-12-3-4-13(11-14(12)15)17-6-2-5-16(7-8-17)9-10-18/h3-4,11,18H,2,5-10,15H2,1H3
InChIKeyYLWLFFMZHZTNNQ-UHFFFAOYSA-N
XLogP1.08
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.08
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

2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 107213964
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile
CID 81276553
2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 104500037
2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol
CID 53408978
5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylaniline
CID 62911812
(1S)-1-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]ethanol
CID 107223590
2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol
CID 107213906
2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107278204
2-[4-[3-[[ethyl(methyl)amino]methyl]-4-methylphenyl]piperazin-1-yl]ethanol
CID 143655087
2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile
CID 107276841
5-(4,4-dimethylazepan-1-yl)-2-methylaniline
CID 65283379
2-[4-(4-amino-5-methyl-2-pyridinyl)piperazin-1-yl]ethanol
CID 83265901

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol (CID 107213976) is 2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol is Cc1ccc(N2CCCN(CCO)CC2)cc1N.
What is the InChIKey of 2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is YLWLFFMZHZTNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-12-3-4-13(11-14(12)15)17-6-2-5-16(7-8-17)9-10-18/h3-4,11,18H,2,5-10,15H2,1H3.
What are the key properties of 2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol?
2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 249.36 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107213976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).