N'-[3-(aminomethyl)phenyl]ethanimidamide

C9H13N3 — CID 18356525

IUPACN'-[3-(aminomethyl)phenyl]ethanimidamide
SMILESC/C(N)=N\c1cccc(CN)c1
InChIInChI=1S/C9H13N3/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-5H,6,10H2,1H3,(H2,11,12)
InChIKeyXPQAJKGBNGGGQF-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.15
Rot. Bonds2

About N'-[3-(aminomethyl)phenyl]ethanimidamide

N'-[3-(aminomethyl)phenyl]ethanimidamide (PubChem CID 18356525) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is N'-[3-(aminomethyl)phenyl]ethanimidamide.

Molecular Properties

Compound NameN'-[3-(aminomethyl)phenyl]ethanimidamide
PubChem CID18356525
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC NameN'-[3-(aminomethyl)phenyl]ethanimidamide
SMILESC/C(N)=N\c1cccc(CN)c1
InChIInChI=1S/C9H13N3/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-5H,6,10H2,1H3,(H2,11,12)
InChIKeyXPQAJKGBNGGGQF-UHFFFAOYSA-N
XLogP1.15
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.15
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N'-[3-(aminomethyl)phenyl]ethanimidamide?
The IUPAC name of N'-[3-(aminomethyl)phenyl]ethanimidamide (CID 18356525) is N'-[3-(aminomethyl)phenyl]ethanimidamide.
What is the SMILES notation for N'-[3-(aminomethyl)phenyl]ethanimidamide?
The canonical SMILES for N'-[3-(aminomethyl)phenyl]ethanimidamide is C/C(N)=N\c1cccc(CN)c1.
What is the InChIKey of N'-[3-(aminomethyl)phenyl]ethanimidamide?
The InChIKey is XPQAJKGBNGGGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-7(11)12-9-4-2-3-8(5-9)6-10/h2-5H,6,10H2,1H3,(H2,11,12).
What are the key properties of N'-[3-(aminomethyl)phenyl]ethanimidamide?
N'-[3-(aminomethyl)phenyl]ethanimidamide has a molecular weight of 163.22 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(aminomethyl)phenyl]ethanimidamide is sourced from PubChem (CID 18356525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).