3-chloro-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine

C12H20ClN3O — CID 104834477

IUPAC3-chloro-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine
SMILESCOCCN(C)CCNc1cccc(Cl)c1N
InChIInChI=1S/C12H20ClN3O/c1-16(8-9-17-2)7-6-15-11-5-3-4-10(13)12(11)14/h3-5,15H,6-9,14H2,1-2H3
InChIKeyIKVSVRVCUCFLPS-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.91
Rot. Bonds7

About 3-chloro-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine

3-chloro-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine (PubChem CID 104834477) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-chloro-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine
PubChem CID104834477
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name3-chloro-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine
SMILESCOCCN(C)CCNc1cccc(Cl)c1N
InChIInChI=1S/C12H20ClN3O/c1-16(8-9-17-2)7-6-15-11-5-3-4-10(13)12(11)14/h3-5,15H,6-9,14H2,1-2H3
InChIKeyIKVSVRVCUCFLPS-UHFFFAOYSA-N
XLogP1.91
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenesulfonamide
CID 115992668
6-N-[2-[2-methoxyethyl(methyl)amino]ethyl]quinoline-5,6-diamine
CID 62844494
3-chloro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 104834865
2-amino-6-chloro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide
CID 62842731
3-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,2-diamine
CID 104834240
4-bromo-2-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine
CID 65342624
N'-(2-methoxyethyl)-N'-methyl-N-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 63076409
4-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-pyrazole-4,5-diamine
CID 114995368
N-(2-chlorophenyl)-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]acetamide
CID 62843980
2-chloro-6-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]phenol
CID 112554421
3-chloro-1-N-hexylbenzene-1,2-diamine
CID 104834589
3-chloro-1-N-decylbenzene-1,2-diamine
CID 104834723

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine (CID 104834477) is 3-chloro-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine is COCCN(C)CCNc1cccc(Cl)c1N.
What is the InChIKey of 3-chloro-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine?
The InChIKey is IKVSVRVCUCFLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-16(8-9-17-2)7-6-15-11-5-3-4-10(13)12(11)14/h3-5,15H,6-9,14H2,1-2H3.
What are the key properties of 3-chloro-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine?
3-chloro-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine has a molecular weight of 257.76 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzene-1,2-diamine is sourced from PubChem (CID 104834477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).