3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline

C13H19Cl2NO — CID 63490012

IUPAC3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline
SMILESCC(C)CCOCCNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NO/c1-10(2)5-7-17-8-6-16-11-3-4-12(14)13(15)9-11/h3-4,9-10,16H,5-8H2,1-2H3
InChIKeyXBPPKRGSNLQYEH-UHFFFAOYSA-N
MW276.21 g/mol
LogP4.47
Rot. Bonds7

About 3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline

3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline (PubChem CID 63490012) has the molecular formula C13H19Cl2NO and a molecular weight of 276.21 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline
PubChem CID63490012
Molecular FormulaC13H19Cl2NO
Molecular Weight276.21 g/mol
Exact Mass275.08
IUPAC Name3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline
SMILESCC(C)CCOCCNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NO/c1-10(2)5-7-17-8-6-16-11-3-4-12(14)13(15)9-11/h3-4,9-10,16H,5-8H2,1-2H3
InChIKeyXBPPKRGSNLQYEH-UHFFFAOYSA-N
XLogP4.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(3-methylbutoxy)ethyl]pyridin-4-amine
CID 79839685
3-N,3-N-dimethyl-1-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine
CID 115377786
2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
CID 107277670
N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54809601
5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine
CID 65474670
5-chloro-2,4-dimethoxy-N-[2-(3-methylbutoxy)ethyl]aniline
CID 61483778
N-[(2,5-dichlorophenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 65316391
2-(3,4-dichloroanilino)-N-(3-methylbutyl)acetamide
CID 60671349
4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 113315721
N'-(3,4-dichlorophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 54805653
5-methyl-3-N-[2-(3-methylbutoxy)ethyl]benzene-1,3-diamine
CID 112647608
3-bromo-4-chloro-N-(4-methylpentyl)aniline
CID 83155422

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline?
The IUPAC name of 3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline (CID 63490012) is 3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline is CC(C)CCOCCNc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline?
The InChIKey is XBPPKRGSNLQYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO/c1-10(2)5-7-17-8-6-16-11-3-4-12(14)13(15)9-11/h3-4,9-10,16H,5-8H2,1-2H3.
What are the key properties of 3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline?
3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline has a molecular weight of 276.21 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-(3-methylbutoxy)ethyl]aniline is sourced from PubChem (CID 63490012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).