1-(2,3-diaminonaphthalen-1-yl)propan-2-one

C13H14N2O — CID 68769782

IUPAC1-(2,3-diaminonaphthalen-1-yl)propan-2-one
SMILESCC(=O)Cc1c(N)c(N)cc2ccccc12
InChIInChI=1S/C13H14N2O/c1-8(16)6-11-10-5-3-2-4-9(10)7-12(14)13(11)15/h2-5,7H,6,14-15H2,1H3
InChIKeyUXJNTUMDOIQYNA-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.14
Rot. Bonds2

About 1-(2,3-diaminonaphthalen-1-yl)propan-2-one

1-(2,3-diaminonaphthalen-1-yl)propan-2-one (PubChem CID 68769782) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-(2,3-diaminonaphthalen-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(2,3-diaminonaphthalen-1-yl)propan-2-one
PubChem CID68769782
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name1-(2,3-diaminonaphthalen-1-yl)propan-2-one
SMILESCC(=O)Cc1c(N)c(N)cc2ccccc12
InChIInChI=1S/C13H14N2O/c1-8(16)6-11-10-5-3-2-4-9(10)7-12(14)13(11)15/h2-5,7H,6,14-15H2,1H3
InChIKeyUXJNTUMDOIQYNA-UHFFFAOYSA-N
XLogP2.14
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[10-(2-oxopropyl)anthracen-9-yl]propan-2-one
CID 175507424
anthracen-9-ylmethyl acetate
CID 27876
1-(3,4-diaminonaphthalen-1-yl)ethanone
CID 154200913
1-(2-phenanthren-9-ylphenyl)propan-2-one
CID 125333514
2-(2-acetylnaphthalen-1-yl)acetic acid
CID 69135276
3-amino-2-methylnaphthalene-1-carboxylic acid
CID 154166226
ethyl 2-amino-3-anthracen-9-ylpropanoate
CID 170884626
(3-amino-2-phenylnaphthalen-1-yl)methanol
CID 11807045
1-(2-phenyl-1H-indol-3-yl)propan-2-one
CID 83780172
phenanthren-9-amine
CID 13695
2-acetamido-3-anthracen-9-ylpropanoic acid
CID 54846693
anthracen-9-ylmethyl N-methylcarbamate
CID 90378707

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diaminonaphthalen-1-yl)propan-2-one?
The IUPAC name of 1-(2,3-diaminonaphthalen-1-yl)propan-2-one (CID 68769782) is 1-(2,3-diaminonaphthalen-1-yl)propan-2-one.
What is the SMILES notation for 1-(2,3-diaminonaphthalen-1-yl)propan-2-one?
The canonical SMILES for 1-(2,3-diaminonaphthalen-1-yl)propan-2-one is CC(=O)Cc1c(N)c(N)cc2ccccc12.
What is the InChIKey of 1-(2,3-diaminonaphthalen-1-yl)propan-2-one?
The InChIKey is UXJNTUMDOIQYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-8(16)6-11-10-5-3-2-4-9(10)7-12(14)13(11)15/h2-5,7H,6,14-15H2,1H3.
What are the key properties of 1-(2,3-diaminonaphthalen-1-yl)propan-2-one?
1-(2,3-diaminonaphthalen-1-yl)propan-2-one has a molecular weight of 214.27 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diaminonaphthalen-1-yl)propan-2-one is sourced from PubChem (CID 68769782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).