N-[3-(1-aminoethyl)phenyl]-3-ethynylaniline

C16H16N2 — CID 129131490

IUPACN-[3-(1-aminoethyl)phenyl]-3-ethynylaniline
SMILESC#Cc1cccc(Nc2cccc(C(C)N)c2)c1
InChIInChI=1S/C16H16N2/c1-3-13-6-4-8-15(10-13)18-16-9-5-7-14(11-16)12(2)17/h1,4-12,18H,17H2,2H3
InChIKeyUKMLBZVXPAKNMM-UHFFFAOYSA-N
MW236.32 g/mol
LogP3.43
Rot. Bonds3

About N-[3-(1-aminoethyl)phenyl]-3-ethynylaniline

N-[3-(1-aminoethyl)phenyl]-3-ethynylaniline (PubChem CID 129131490) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is N-[3-(1-aminoethyl)phenyl]-3-ethynylaniline.

Molecular Properties

Compound NameN-[3-(1-aminoethyl)phenyl]-3-ethynylaniline
PubChem CID129131490
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC NameN-[3-(1-aminoethyl)phenyl]-3-ethynylaniline
SMILESC#Cc1cccc(Nc2cccc(C(C)N)c2)c1
InChIInChI=1S/C16H16N2/c1-3-13-6-4-8-15(10-13)18-16-9-5-7-14(11-16)12(2)17/h1,4-12,18H,17H2,2H3
InChIKeyUKMLBZVXPAKNMM-UHFFFAOYSA-N
XLogP3.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethynyl-N-(4-propan-2-ylphenyl)aniline
CID 155290560
2-N-(3-ethynylphenyl)propane-1,2-diamine
CID 82503374
N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine
CID 130604392
1-(3-ethynylphenyl)ethanol
CID 163361172
3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide
CID 43755444
4-[1-(3-ethynylanilino)ethyl]phenol
CID 43189626
3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43189639
N-chloro-3-ethynylaniline
CID 121296947
2-amino-N-(3-ethynylphenyl)-4-methylpentanamide
CID 24698325
N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline
CID 114082603
2-amino-3-(3-ethynylanilino)propanoic acid
CID 103230642
2-(3-ethynylanilino)butanoic acid
CID 64669723

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-aminoethyl)phenyl]-3-ethynylaniline?
The IUPAC name of N-[3-(1-aminoethyl)phenyl]-3-ethynylaniline (CID 129131490) is N-[3-(1-aminoethyl)phenyl]-3-ethynylaniline.
What is the SMILES notation for N-[3-(1-aminoethyl)phenyl]-3-ethynylaniline?
The canonical SMILES for N-[3-(1-aminoethyl)phenyl]-3-ethynylaniline is C#Cc1cccc(Nc2cccc(C(C)N)c2)c1.
What is the InChIKey of N-[3-(1-aminoethyl)phenyl]-3-ethynylaniline?
The InChIKey is UKMLBZVXPAKNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2/c1-3-13-6-4-8-15(10-13)18-16-9-5-7-14(11-16)12(2)17/h1,4-12,18H,17H2,2H3.
What are the key properties of N-[3-(1-aminoethyl)phenyl]-3-ethynylaniline?
N-[3-(1-aminoethyl)phenyl]-3-ethynylaniline has a molecular weight of 236.32 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-aminoethyl)phenyl]-3-ethynylaniline is sourced from PubChem (CID 129131490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).