N-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride

C9H15Cl2N3O — CID 18415482

IUPACN-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride
SMILESCC(=O)NCc1cc(N)ccc1N.Cl.Cl
InChIInChI=1S/C9H13N3O.2ClH/c1-6(13)12-5-7-4-8(10)2-3-9(7)11;;/h2-4H,5,10-11H2,1H3,(H,12,13);2*1H
InChIKeyVGLYZRQRJDGBOC-UHFFFAOYSA-N
MW252.14 g/mol
LogP1.33
Rot. Bonds2

About N-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride

N-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride (PubChem CID 18415482) has the molecular formula C9H15Cl2N3O and a molecular weight of 252.14 g/mol. Its IUPAC name is N-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride
PubChem CID18415482
Molecular FormulaC9H15Cl2N3O
Molecular Weight252.14 g/mol
Exact Mass251.06
IUPAC NameN-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride
SMILESCC(=O)NCc1cc(N)ccc1N.Cl.Cl
InChIInChI=1S/C9H13N3O.2ClH/c1-6(13)12-5-7-4-8(10)2-3-9(7)11;;/h2-4H,5,10-11H2,1H3,(H,12,13);2*1H
InChIKeyVGLYZRQRJDGBOC-UHFFFAOYSA-N
XLogP1.33
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-amino-2-chlorophenyl)methyl]acetamide
CID 142080080
N-[(5-amino-2-methyl-3-pyridinyl)methyl]acetamide
CID 57165481
2-[(2,5-diaminophenyl)methylamino]butan-1-ol;hydrochloride
CID 22662430
N-[(5-amino-2-hydroxyphenyl)methyl]propanamide
CID 43548596
N-[2-[(5-amino-2-chlorophenyl)methylcarbamoyl-methylamino]ethyl]acetamide
CID 143763742
2-[(cyclopropylmethylamino)methyl]benzene-1,4-diamine
CID 22662370
1-bromo-3-(2,5-diaminophenyl)propan-2-one
CID 131191278
2-(2-trimethylsilylethyl)benzene-1,4-diamine;dihydrochloride
CID 22222846
N-[(3-amino-4-fluorophenyl)methyl]acetamide
CID 89277317
N-[(2,5-dimethylphenyl)methyl]acetamide
CID 759326
N-[[3,5-bis(acetamidomethyl)phenyl]methyl]acetamide
CID 70538979
1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine
CID 23440273

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride?
The IUPAC name of N-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride (CID 18415482) is N-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride.
What is the SMILES notation for N-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride?
The canonical SMILES for N-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride is CC(=O)NCc1cc(N)ccc1N.Cl.Cl.
What is the InChIKey of N-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride?
The InChIKey is VGLYZRQRJDGBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O.2ClH/c1-6(13)12-5-7-4-8(10)2-3-9(7)11;;/h2-4H,5,10-11H2,1H3,(H,12,13);2*1H.
What are the key properties of N-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride?
N-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride has a molecular weight of 252.14 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-diaminophenyl)methyl]acetamide;dihydrochloride is sourced from PubChem (CID 18415482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).