2-N-[(2-aminophenyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine

C13H23N3 — CID 106703561

IUPAC2-N-[(2-aminophenyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine
SMILESCCN(C)CC(C)NCc1ccccc1N
InChIInChI=1S/C13H23N3/c1-4-16(3)10-11(2)15-9-12-7-5-6-8-13(12)14/h5-8,11,15H,4,9-10,14H2,1-3H3
InChIKeyWZHQEMLOSNBKPV-UHFFFAOYSA-N
MW221.35 g/mol
LogP1.70
Rot. Bonds6

About 2-N-[(2-aminophenyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine

2-N-[(2-aminophenyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine (PubChem CID 106703561) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 2-N-[(2-aminophenyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(2-aminophenyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine
PubChem CID106703561
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name2-N-[(2-aminophenyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine
SMILESCCN(C)CC(C)NCc1ccccc1N
InChIInChI=1S/C13H23N3/c1-4-16(3)10-11(2)15-9-12-7-5-6-8-13(12)14/h5-8,11,15H,4,9-10,14H2,1-3H3
InChIKeyWZHQEMLOSNBKPV-UHFFFAOYSA-N
XLogP1.70
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-ethyl-1-N-methyl-2-N-[[2-(methylamino)phenyl]methyl]propane-1,2-diamine
CID 106703560
1-N-ethyl-1-N-methyl-2-N-(naphthalen-1-ylmethyl)propane-1,2-diamine
CID 103109677
2-[(2-aminophenyl)methylamino]propan-1-ol
CID 66386252
1-N-ethyl-1-N-methyl-2-N-(pyridin-2-ylmethyl)propane-1,2-diamine
CID 103109745
1-N-ethyl-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-N-methylpropane-1,2-diamine
CID 103110034
2-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]aniline
CID 66416923
2-N-[[2-(diethylaminomethyl)phenyl]methyl]propane-1,2-diamine
CID 103387469
2-N-[[2-[(dimethylamino)methyl]phenyl]methyl]propane-1,2-diamine
CID 103387459
2-[(1-phenylpropylamino)methyl]aniline
CID 66418456
1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine
CID 113408523
2-N-(2,3-dihydro-1H-inden-2-ylmethyl)-1-N-ethyl-1-N-methylpropane-1,2-diamine
CID 106892891
2-[(3-methylbutylamino)methyl]aniline
CID 65439123

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-aminophenyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine?
The IUPAC name of 2-N-[(2-aminophenyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine (CID 106703561) is 2-N-[(2-aminophenyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(2-aminophenyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(2-aminophenyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine is CCN(C)CC(C)NCc1ccccc1N.
What is the InChIKey of 2-N-[(2-aminophenyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine?
The InChIKey is WZHQEMLOSNBKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-4-16(3)10-11(2)15-9-12-7-5-6-8-13(12)14/h5-8,11,15H,4,9-10,14H2,1-3H3.
What are the key properties of 2-N-[(2-aminophenyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine?
2-N-[(2-aminophenyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine has a molecular weight of 221.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-aminophenyl)methyl]-1-N-ethyl-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 106703561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).