(5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C15H23N3O2 — CID 107210135

IUPAC(5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(N)cc1C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C15H23N3O2/c1-12-3-4-13(16)11-14(12)15(20)18-6-2-5-17(7-8-18)9-10-19/h3-4,11,19H,2,5-10,16H2,1H3
InChIKeyCKJKWBNXWFYFMI-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.72
Rot. Bonds3

About (5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

(5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 107210135) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID107210135
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(N)cc1C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C15H23N3O2/c1-12-3-4-13(16)11-14(12)15(20)18-6-2-5-17(7-8-18)9-10-19/h3-4,11,19H,2,5-10,16H2,1H3
InChIKeyCKJKWBNXWFYFMI-UHFFFAOYSA-N
XLogP0.72
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.72
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

(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 82883631
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
2-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 120640613
[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 120622945
(5-amino-2-fluoro-3-methylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 103295916
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049975
(4-amino-2-methylphenyl)-(azetidin-1-yl)methanone
CID 130546505
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 61292274
(2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210103
(5-amino-2-methyl-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 54917350
(2,5-dimethylfuran-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308395
(5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone
CID 134704091

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 107210135) is (5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is Cc1ccc(N)cc1C(=O)N1CCCN(CCO)CC1.
What is the InChIKey of (5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is CKJKWBNXWFYFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12-3-4-13(16)11-14(12)15(20)18-6-2-5-17(7-8-18)9-10-19/h3-4,11,19H,2,5-10,16H2,1H3.
What are the key properties of (5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
(5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 277.37 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 107210135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).