2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine

C13H21ClN2O — CID 82949127

IUPAC2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine
SMILESCOCCN(c1cc(Cl)c(N)cc1C)C(C)C
InChIInChI=1S/C13H21ClN2O/c1-9(2)16(5-6-17-4)13-8-11(14)12(15)7-10(13)3/h7-9H,5-6,15H2,1-4H3
InChIKeyDMQJEMJCHYCKSY-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.09
Rot. Bonds5

About 2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine

2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine (PubChem CID 82949127) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine
PubChem CID82949127
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine
SMILESCOCCN(c1cc(Cl)c(N)cc1C)C(C)C
InChIInChI=1S/C13H21ClN2O/c1-9(2)16(5-6-17-4)13-8-11(14)12(15)7-10(13)3/h7-9H,5-6,15H2,1-4H3
InChIKeyDMQJEMJCHYCKSY-UHFFFAOYSA-N
XLogP3.09
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 53.09
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

3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile
CID 115554767
2-chloro-4-N,5-dimethyl-4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
CID 113334402
1-N-(2-methoxyethyl)-4-methyl-1-N-propan-2-ylbenzene-1,3-diamine
CID 82948626
1-[3-chloro-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82950972
5-chloro-2-N-(2-methoxyethyl)-2-N-propan-2-ylpyridine-2,3-diamine
CID 82949133
4-[2-methoxyethyl(propan-2-yl)amino]-3-methylbenzaldehyde
CID 82951138
1-N-butan-2-yl-1-N-(2-methoxyethyl)-2-methylbenzene-1,4-diamine
CID 55001536
5-chloro-2-(ethylaminomethyl)-N-(2-methoxyethyl)-N-propan-2-ylaniline
CID 114853034
4-N-(2-methoxyethyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 82953136
4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzaldehyde
CID 114844506
4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82947935
4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline
CID 82951076

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine (CID 82949127) is 2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine is COCCN(c1cc(Cl)c(N)cc1C)C(C)C.
What is the InChIKey of 2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine?
The InChIKey is DMQJEMJCHYCKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-9(2)16(5-6-17-4)13-8-11(14)12(15)7-10(13)3/h7-9H,5-6,15H2,1-4H3.
What are the key properties of 2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine?
2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine has a molecular weight of 256.78 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine is sourced from PubChem (CID 82949127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).