N-(aziridin-2-ylmethyl)aniline

C9H12N2 — CID 154474700

IUPACN-(aziridin-2-ylmethyl)aniline
SMILESc1ccc(NCC2CN2)cc1
InChIInChI=1S/C9H12N2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9-11H,6-7H2
InChIKeyHLRRILULRGAHJR-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.07
Rot. Bonds3

About N-(aziridin-2-ylmethyl)aniline

N-(aziridin-2-ylmethyl)aniline (PubChem CID 154474700) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is N-(aziridin-2-ylmethyl)aniline.

Molecular Properties

Compound NameN-(aziridin-2-ylmethyl)aniline
PubChem CID154474700
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC NameN-(aziridin-2-ylmethyl)aniline
SMILESc1ccc(NCC2CN2)cc1
InChIInChI=1S/C9H12N2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9-11H,6-7H2
InChIKeyHLRRILULRGAHJR-UHFFFAOYSA-N
XLogP1.07
TPSA33.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(aziridin-2-ylmethyl)aniline?
The IUPAC name of N-(aziridin-2-ylmethyl)aniline (CID 154474700) is N-(aziridin-2-ylmethyl)aniline.
What is the SMILES notation for N-(aziridin-2-ylmethyl)aniline?
The canonical SMILES for N-(aziridin-2-ylmethyl)aniline is c1ccc(NCC2CN2)cc1.
What is the InChIKey of N-(aziridin-2-ylmethyl)aniline?
The InChIKey is HLRRILULRGAHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9-11H,6-7H2.
What are the key properties of N-(aziridin-2-ylmethyl)aniline?
N-(aziridin-2-ylmethyl)aniline has a molecular weight of 148.21 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aziridin-2-ylmethyl)aniline is sourced from PubChem (CID 154474700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).