3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline

C15H15N3 — CID 150982968

IUPAC3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline
SMILESNCc1cc(N)cc(C#Cc2cccc(N)c2)c1
InChIInChI=1S/C15H15N3/c16-10-13-6-12(8-15(18)9-13)5-4-11-2-1-3-14(17)7-11/h1-3,6-9H,10,16-18H2
InChIKeyLQMFEUHCLVONNT-UHFFFAOYSA-N
MW237.31 g/mol
LogP1.71
Rot. Bonds1

About 3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline

3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline (PubChem CID 150982968) has the molecular formula C15H15N3 and a molecular weight of 237.31 g/mol. Its IUPAC name is 3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline.

Molecular Properties

Compound Name3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline
PubChem CID150982968
Molecular FormulaC15H15N3
Molecular Weight237.31 g/mol
Exact Mass237.13
IUPAC Name3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline
SMILESNCc1cc(N)cc(C#Cc2cccc(N)c2)c1
InChIInChI=1S/C15H15N3/c16-10-13-6-12(8-15(18)9-13)5-4-11-2-1-3-14(17)7-11/h1-3,6-9H,10,16-18H2
InChIKeyLQMFEUHCLVONNT-UHFFFAOYSA-N
XLogP1.71
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)aniline;dihydrochloride
CID 23346995
3,5-bis(aminomethyl)aniline
CID 23346986
4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol
CID 141482059
3-(4-phenylbuta-1,3-diynyl)aniline
CID 71417965
3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline
CID 143318429
3-[2-(4-methylsulfanylphenyl)ethynyl]aniline
CID 146003705
4-(3-aminophenyl)but-3-yn-1-ol
CID 69436348
3-[2-(2,4,6-trifluorophenyl)ethynyl]aniline
CID 60800655
3-(3-methoxyprop-1-ynyl)aniline
CID 71445987
[3-(2-cyclopropylethynyl)phenyl]methanamine
CID 122242647
2-[2-(3-aminophenyl)ethynyl]benzonitrile
CID 71528038
3-[2-(4-propoxyphenyl)ethynyl]aniline
CID 62802758

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline?
The IUPAC name of 3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline (CID 150982968) is 3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline.
What is the SMILES notation for 3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline?
The canonical SMILES for 3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline is NCc1cc(N)cc(C#Cc2cccc(N)c2)c1.
What is the InChIKey of 3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline?
The InChIKey is LQMFEUHCLVONNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3/c16-10-13-6-12(8-15(18)9-13)5-4-11-2-1-3-14(17)7-11/h1-3,6-9H,10,16-18H2.
What are the key properties of 3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline?
3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline has a molecular weight of 237.31 g/mol, XLogP of 1.71, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline is sourced from PubChem (CID 150982968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).