N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride

C9H13ClN4O — CID 91619584

IUPACN-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1cccc(N=C(N)N)c1.Cl
InChIInChI=1S/C9H12N4O.ClH/c1-6(14)12-7-3-2-4-8(5-7)13-9(10)11;/h2-5H,1H3,(H,12,14)(H4,10,11,13);1H
InChIKeyVDIAKBIYYYLBTD-UHFFFAOYSA-N
MW228.68 g/mol
LogP0.97
Rot. Bonds2

About N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride

N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride (PubChem CID 91619584) has the molecular formula C9H13ClN4O and a molecular weight of 228.68 g/mol. Its IUPAC name is N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride
PubChem CID91619584
Molecular FormulaC9H13ClN4O
Molecular Weight228.68 g/mol
Exact Mass228.08
IUPAC NameN-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1cccc(N=C(N)N)c1.Cl
InChIInChI=1S/C9H12N4O.ClH/c1-6(14)12-7-3-2-4-8(5-7)13-9(10)11;/h2-5H,1H3,(H,12,14)(H4,10,11,13);1H
InChIKeyVDIAKBIYYYLBTD-UHFFFAOYSA-N
XLogP0.97
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1-aminoethylideneamino)phenyl]acetamide
CID 63173502
N-[3-(methylideneamino)phenyl]acetamide
CID 21029877
N-[3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]acetamide;hydrochloride
CID 172751827
N-[3-[[amino-[(E)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]acetamide
CID 71512309
(4-acetamido-2-hydroxyphenyl)arsonic acid;3-(diaminomethylideneamino)benzoic acid
CID 174647992
2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 20666953
N-(3-aminophenyl)acetamide;hydrate;hydrochloride
CID 91872080
3-(3-acetamidophenyl)prop-2-enamide
CID 169482180
(2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid
CID 70415921
N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-2-(dimethylamino)acetamide
CID 168602315
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
N-[3-[[amino(phenyl)methylidene]amino]phenyl]benzamide
CID 139891874

Frequently Asked Questions

What is the IUPAC name of N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride?
The IUPAC name of N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride (CID 91619584) is N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride is CC(=O)Nc1cccc(N=C(N)N)c1.Cl.
What is the InChIKey of N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride?
The InChIKey is VDIAKBIYYYLBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O.ClH/c1-6(14)12-7-3-2-4-8(5-7)13-9(10)11;/h2-5H,1H3,(H,12,14)(H4,10,11,13);1H.
What are the key properties of N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride?
N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride has a molecular weight of 228.68 g/mol, XLogP of 0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 91619584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).