(3,6-diamino-2-benzylphenyl)-phenylmethanone

C20H18N2O — CID 154320576

IUPAC(3,6-diamino-2-benzylphenyl)-phenylmethanone
SMILESNc1ccc(N)c(C(=O)c2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C20H18N2O/c21-17-11-12-18(22)19(20(23)15-9-5-2-6-10-15)16(17)13-14-7-3-1-4-8-14/h1-12H,13,21-22H2
InChIKeyPESQSFNKKXHOLC-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.67
Rot. Bonds4

About (3,6-diamino-2-benzylphenyl)-phenylmethanone

(3,6-diamino-2-benzylphenyl)-phenylmethanone (PubChem CID 154320576) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is (3,6-diamino-2-benzylphenyl)-phenylmethanone.

Molecular Properties

Compound Name(3,6-diamino-2-benzylphenyl)-phenylmethanone
PubChem CID154320576
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name(3,6-diamino-2-benzylphenyl)-phenylmethanone
SMILESNc1ccc(N)c(C(=O)c2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C20H18N2O/c21-17-11-12-18(22)19(20(23)15-9-5-2-6-10-15)16(17)13-14-7-3-1-4-8-14/h1-12H,13,21-22H2
InChIKeyPESQSFNKKXHOLC-UHFFFAOYSA-N
XLogP3.67
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2,4-diamino-3-benzoylphenyl)-phenylmethanone
CID 70481575
3-amino-2-benzylbenzenecarbothioic S-acid
CID 22403388
(2-aminophenyl)-phenylmethanone
CID 158207972
(3-benzoyl-5-benzylphenyl)-phenylmethanone
CID 13496348
2-benzoyl-3-benzyl-4-ethenylbenzoic acid
CID 68789435
(2-aminophenyl)-phenylmethanone;diphenylmethanone
CID 90112643
diphenylmethanone
CID 3102
2-amino-5-benzylbenzoic acid
CID 23538086
(3-amino-2,6-difluorophenyl)-phenylmethanone
CID 79772791
bromomethylbenzene;diphenylmethanone
CID 159613438
(4-amino-2,3-diphenylphenyl)-phenylmethanone
CID 70223924
2-amino-5-benzoylbenzaldehyde
CID 58625138

Frequently Asked Questions

What is the IUPAC name of (3,6-diamino-2-benzylphenyl)-phenylmethanone?
The IUPAC name of (3,6-diamino-2-benzylphenyl)-phenylmethanone (CID 154320576) is (3,6-diamino-2-benzylphenyl)-phenylmethanone.
What is the SMILES notation for (3,6-diamino-2-benzylphenyl)-phenylmethanone?
The canonical SMILES for (3,6-diamino-2-benzylphenyl)-phenylmethanone is Nc1ccc(N)c(C(=O)c2ccccc2)c1Cc1ccccc1.
What is the InChIKey of (3,6-diamino-2-benzylphenyl)-phenylmethanone?
The InChIKey is PESQSFNKKXHOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c21-17-11-12-18(22)19(20(23)15-9-5-2-6-10-15)16(17)13-14-7-3-1-4-8-14/h1-12H,13,21-22H2.
What are the key properties of (3,6-diamino-2-benzylphenyl)-phenylmethanone?
(3,6-diamino-2-benzylphenyl)-phenylmethanone has a molecular weight of 302.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-diamino-2-benzylphenyl)-phenylmethanone is sourced from PubChem (CID 154320576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).