2-(aminomethyl)aniline;4-(aminomethyl)aniline;2-(2-fluorophenyl)ethanamine;2-(3-fluorophenyl)ethanamine

C30H40F2N6 — CID 159061615

IUPAC2-(aminomethyl)aniline;4-(aminomethyl)aniline;2-(2-fluorophenyl)ethanamine;2-(3-fluorophenyl)ethanamine
SMILESNCCc1cccc(F)c1.NCCc1ccccc1F.NCc1ccc(N)cc1.NCc1ccccc1N
InChIInChI=1S/2C8H10FN.2C7H10N2/c9-8-3-1-2-7(6-8)4-5-10;9-8-4-2-1-3-7(8)5-6-10;8-5-6-1-3-7(9)4-2-6;8-5-6-3-1-2-4-7(6)9/h1-3,6H,4-5,10H2;1-4H,5-6,10H2;2*1-4H,5,8-9H2
InChIKeyJYNSLZSOJRNCMX-UHFFFAOYSA-N
MW522.69 g/mol
LogP4.11
Rot. Bonds6

About 2-(aminomethyl)aniline;4-(aminomethyl)aniline;2-(2-fluorophenyl)ethanamine;2-(3-fluorophenyl)ethanamine

2-(aminomethyl)aniline;4-(aminomethyl)aniline;2-(2-fluorophenyl)ethanamine;2-(3-fluorophenyl)ethanamine (PubChem CID 159061615) has the molecular formula C30H40F2N6 and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-(aminomethyl)aniline;4-(aminomethyl)aniline;2-(2-fluorophenyl)ethanamine;2-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(aminomethyl)aniline;4-(aminomethyl)aniline;2-(2-fluorophenyl)ethanamine;2-(3-fluorophenyl)ethanamine
PubChem CID159061615
Molecular FormulaC30H40F2N6
Molecular Weight522.69 g/mol
Exact Mass522.33
IUPAC Name2-(aminomethyl)aniline;4-(aminomethyl)aniline;2-(2-fluorophenyl)ethanamine;2-(3-fluorophenyl)ethanamine
SMILESNCCc1cccc(F)c1.NCCc1ccccc1F.NCc1ccc(N)cc1.NCc1ccccc1N
InChIInChI=1S/2C8H10FN.2C7H10N2/c9-8-3-1-2-7(6-8)4-5-10;9-8-4-2-1-3-7(8)5-6-10;8-5-6-1-3-7(9)4-2-6;8-5-6-3-1-2-4-7(6)9/h1-3,6H,4-5,10H2;1-4H,5-6,10H2;2*1-4H,5,8-9H2
InChIKeyJYNSLZSOJRNCMX-UHFFFAOYSA-N
XLogP4.11
TPSA156.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 54.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)aniline;4-(aminomethyl)aniline;2-(2-fluorophenyl)ethanamine;2-(3-fluorophenyl)ethanamine?
The IUPAC name of 2-(aminomethyl)aniline;4-(aminomethyl)aniline;2-(2-fluorophenyl)ethanamine;2-(3-fluorophenyl)ethanamine (CID 159061615) is 2-(aminomethyl)aniline;4-(aminomethyl)aniline;2-(2-fluorophenyl)ethanamine;2-(3-fluorophenyl)ethanamine.
What is the SMILES notation for 2-(aminomethyl)aniline;4-(aminomethyl)aniline;2-(2-fluorophenyl)ethanamine;2-(3-fluorophenyl)ethanamine?
The canonical SMILES for 2-(aminomethyl)aniline;4-(aminomethyl)aniline;2-(2-fluorophenyl)ethanamine;2-(3-fluorophenyl)ethanamine is NCCc1cccc(F)c1.NCCc1ccccc1F.NCc1ccc(N)cc1.NCc1ccccc1N.
What is the InChIKey of 2-(aminomethyl)aniline;4-(aminomethyl)aniline;2-(2-fluorophenyl)ethanamine;2-(3-fluorophenyl)ethanamine?
The InChIKey is JYNSLZSOJRNCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10FN.2C7H10N2/c9-8-3-1-2-7(6-8)4-5-10;9-8-4-2-1-3-7(8)5-6-10;8-5-6-1-3-7(9)4-2-6;8-5-6-3-1-2-4-7(6)9/h1-3,6H,4-5,10H2;1-4H,5-6,10H2;2*1-4H,5,8-9H2.
What are the key properties of 2-(aminomethyl)aniline;4-(aminomethyl)aniline;2-(2-fluorophenyl)ethanamine;2-(3-fluorophenyl)ethanamine?
2-(aminomethyl)aniline;4-(aminomethyl)aniline;2-(2-fluorophenyl)ethanamine;2-(3-fluorophenyl)ethanamine has a molecular weight of 522.69 g/mol, XLogP of 4.11, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)aniline;4-(aminomethyl)aniline;2-(2-fluorophenyl)ethanamine;2-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 159061615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).