(2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C15H23N3O2 — CID 107210103

IUPAC(2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(N)c1C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C15H23N3O2/c1-12-4-2-5-13(16)14(12)15(20)18-7-3-6-17(8-9-18)10-11-19/h2,4-5,19H,3,6-11,16H2,1H3
InChIKeyPMMRIQKURREMLW-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.72
Rot. Bonds3

About (2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

(2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 107210103) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID107210103
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(N)c1C(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C15H23N3O2/c1-12-4-2-5-13(16)14(12)15(20)18-7-3-6-17(8-9-18)10-11-19/h2,4-5,19H,3,6-11,16H2,1H3
InChIKeyPMMRIQKURREMLW-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

(2-amino-6-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 16792662
(2,6-dihydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107689707
(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210160
(5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210135
(2-bromo-6-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 114560153
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
(2-amino-6-methylphenyl)-(4-ethylpiperidin-1-yl)methanone
CID 61116229
4-(2-amino-6-methylbenzoyl)-1-methylpiperazin-2-one
CID 64682560
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
(2-amino-6-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211671
(2-amino-6-methylphenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835108
2-amino-N,6-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 55161858

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 107210103) is (2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is Cc1cccc(N)c1C(=O)N1CCCN(CCO)CC1.
What is the InChIKey of (2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is PMMRIQKURREMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12-4-2-5-13(16)14(12)15(20)18-7-3-6-17(8-9-18)10-11-19/h2,4-5,19H,3,6-11,16H2,1H3.
What are the key properties of (2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
(2-amino-6-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 (2-amino-6-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 107210103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).