4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine

C13H21ClN2O — CID 113315721

IUPAC4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
SMILESCC(C)CCOCCNc1cc(Cl)ccc1N
InChIInChI=1S/C13H21ClN2O/c1-10(2)5-7-17-8-6-16-13-9-11(14)3-4-12(13)15/h3-4,9-10,16H,5-8,15H2,1-2H3
InChIKeyZAVGUSMKDPDQNA-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.40
Rot. Bonds7

About 4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine

4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine (PubChem CID 113315721) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
PubChem CID113315721
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
SMILESCC(C)CCOCCNc1cc(Cl)ccc1N
InChIInChI=1S/C13H21ClN2O/c1-10(2)5-7-17-8-6-16-13-9-11(14)3-4-12(13)15/h3-4,9-10,16H,5-8,15H2,1-2H3
InChIKeyZAVGUSMKDPDQNA-UHFFFAOYSA-N
XLogP3.40
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-amino-5-chloroanilino)ethoxy]ethanol
CID 115468899
4-amino-N-ethyl-3-[2-(3-methylbutoxy)ethylamino]benzamide
CID 63358449
tert-butyl N-[4-amino-3-[2-(3-methylbutoxy)ethylamino]phenyl]carbamate
CID 114199911
4-ethoxy-5-fluoro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 63592882
2,5-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451146
3,5-difluoro-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 113325255
N-(2-amino-5-chlorophenyl)-4-(4-methylpentoxy)butanamide
CID 28995438
4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine
CID 115469039
3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline
CID 63490012
3-bromo-8-N-[2-(3-methylbutoxy)ethyl]quinoline-5,8-diamine
CID 106949268
3-chloro-N-[2-(3-methylbutoxy)ethyl]pyridin-4-amine
CID 79839685
5-chloro-2,4-dimethoxy-N-[2-(3-methylbutoxy)ethyl]aniline
CID 61483778

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine (CID 113315721) is 4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine is CC(C)CCOCCNc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine?
The InChIKey is ZAVGUSMKDPDQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-10(2)5-7-17-8-6-16-13-9-11(14)3-4-12(13)15/h3-4,9-10,16H,5-8,15H2,1-2H3.
What are the key properties of 4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine?
4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine has a molecular weight of 256.78 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 113315721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).