[2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone

C20H18N2O2 — CID 174506656

IUPAC[2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone
SMILESCc1cccc(Oc2ccc(C(=O)c3ccccc3)c(N)c2N)c1
InChIInChI=1S/C20H18N2O2/c1-13-6-5-9-15(12-13)24-17-11-10-16(18(21)19(17)22)20(23)14-7-3-2-4-8-14/h2-12H,21-22H2,1H3
InChIKeyMUMTYKRGVSXYEX-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.18
Rot. Bonds4

About [2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone

[2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone (PubChem CID 174506656) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is [2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone
PubChem CID174506656
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name[2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone
SMILESCc1cccc(Oc2ccc(C(=O)c3ccccc3)c(N)c2N)c1
InChIInChI=1S/C20H18N2O2/c1-13-6-5-9-15(12-13)24-17-11-10-16(18(21)19(17)22)20(23)14-7-3-2-4-8-14/h2-12H,21-22H2,1H3
InChIKeyMUMTYKRGVSXYEX-UHFFFAOYSA-N
XLogP4.18
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(3-methylphenoxy)benzoic acid
CID 54887826
(3-methylphenyl) 2-benzoylbenzoate
CID 102060854
2-(3-methylphenoxy)benzamide
CID 70968841
4-bromo-2-(3-methylphenoxy)benzoic acid
CID 43364853
3-bromo-4-(3-methylphenoxy)benzoic acid
CID 82801842
4-fluoro-2-(3-methylphenoxy)benzoic acid
CID 22408591
4-amino-N-methyl-3-(3-methylphenoxy)benzamide
CID 63357062
ethyl 5-amino-2-(3-methylphenoxy)benzoate
CID 61305399
3-amino-N,N-dimethyl-4-(3-methylphenoxy)benzamide
CID 82993412
(2-amino-3-methoxyphenyl)-phenylmethanone
CID 18185399
(4-iodo-2-phenoxyphenyl)-phenylmethanone
CID 67055516
2-(3-methylphenoxy)phenol
CID 22051950

Frequently Asked Questions

What is the IUPAC name of [2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone?
The IUPAC name of [2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone (CID 174506656) is [2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone.
What is the SMILES notation for [2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone?
The canonical SMILES for [2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone is Cc1cccc(Oc2ccc(C(=O)c3ccccc3)c(N)c2N)c1.
What is the InChIKey of [2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone?
The InChIKey is MUMTYKRGVSXYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-13-6-5-9-15(12-13)24-17-11-10-16(18(21)19(17)22)20(23)14-7-3-2-4-8-14/h2-12H,21-22H2,1H3.
What are the key properties of [2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone?
[2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone has a molecular weight of 318.38 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diamino-4-(3-methylphenoxy)phenyl]-phenylmethanone is sourced from PubChem (CID 174506656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).