3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline

C13H21ClN2O — CID 63747634

IUPAC3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline
SMILESCCN(Cc1c(N)cccc1Cl)C(C)COC
InChIInChI=1S/C13H21ClN2O/c1-4-16(10(2)9-17-3)8-11-12(14)6-5-7-13(11)15/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyGWGORKWABNOEND-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.78
Rot. Bonds6

About 3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline

3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline (PubChem CID 63747634) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline
PubChem CID63747634
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline
SMILESCCN(Cc1c(N)cccc1Cl)C(C)COC
InChIInChI=1S/C13H21ClN2O/c1-4-16(10(2)9-17-3)8-11-12(14)6-5-7-13(11)15/h5-7,10H,4,8-9,15H2,1-3H3
InChIKeyGWGORKWABNOEND-UHFFFAOYSA-N
XLogP2.78
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[[ethyl(1-methoxypropan-2-yl)amino]methyl]phenol
CID 112553496
3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline
CID 55000472
1-(2-chlorophenyl)-N'-ethyl-N'-(1-methoxypropan-2-yl)propane-1,3-diamine
CID 62643467
3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline
CID 112657683
3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline
CID 55010491
3-chloro-2-[[2-ethoxyethyl(methyl)amino]methyl]aniline
CID 81053515
3-chloro-2-[[ethyl(propan-2-yl)amino]methyl]phenol
CID 82977526
3-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]aniline
CID 104560092
N-[(6-chloropyridazin-3-yl)methyl]-N-ethyl-1-methoxypropan-2-amine
CID 104513659
2-amino-6-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)benzamide
CID 63659332
4-bromo-3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline
CID 115297660
2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-6-fluorophenol
CID 112616142

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline?
The IUPAC name of 3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline (CID 63747634) is 3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline.
What is the SMILES notation for 3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline?
The canonical SMILES for 3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline is CCN(Cc1c(N)cccc1Cl)C(C)COC.
What is the InChIKey of 3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline?
The InChIKey is GWGORKWABNOEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-4-16(10(2)9-17-3)8-11-12(14)6-5-7-13(11)15/h5-7,10H,4,8-9,15H2,1-3H3.
What are the key properties of 3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline?
3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline has a molecular weight of 256.78 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline is sourced from PubChem (CID 63747634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).