4-bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline;dihydrochloride

C16H27BrCl2N2 — CID 3043342

IUPAC4-bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline;dihydrochloride
SMILESCCN(Cc1cc(Br)cc(C)c1N)C1CCCCC1.Cl.Cl
InChIInChI=1S/C16H25BrN2.2ClH/c1-3-19(15-7-5-4-6-8-15)11-13-10-14(17)9-12(2)16(13)18;;/h9-10,15H,3-8,11,18H2,1-2H3;2*1H
InChIKeySFZPCAAEJYGYFP-UHFFFAOYSA-N
MW398.22 g/mol
LogP5.34
Rot. Bonds4

About 4-bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline;dihydrochloride

4-bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline;dihydrochloride (PubChem CID 3043342) has the molecular formula C16H27BrCl2N2 and a molecular weight of 398.22 g/mol. Its IUPAC name is 4-bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline;dihydrochloride.

Molecular Properties

Compound Name4-bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline;dihydrochloride
PubChem CID3043342
Molecular FormulaC16H27BrCl2N2
Molecular Weight398.22 g/mol
Exact Mass396.07
IUPAC Name4-bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline;dihydrochloride
SMILESCCN(Cc1cc(Br)cc(C)c1N)C1CCCCC1.Cl.Cl
InChIInChI=1S/C16H25BrN2.2ClH/c1-3-19(15-7-5-4-6-8-15)11-13-10-14(17)9-12(2)16(13)18;;/h9-10,15H,3-8,11,18H2,1-2H3;2*1H
InChIKeySFZPCAAEJYGYFP-UHFFFAOYSA-N
XLogP5.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.22
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline;dihydrochloride?
The IUPAC name of 4-bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline;dihydrochloride (CID 3043342) is 4-bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline;dihydrochloride.
What is the SMILES notation for 4-bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline;dihydrochloride?
The canonical SMILES for 4-bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline;dihydrochloride is CCN(Cc1cc(Br)cc(C)c1N)C1CCCCC1.Cl.Cl.
What is the InChIKey of 4-bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline;dihydrochloride?
The InChIKey is SFZPCAAEJYGYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2.2ClH/c1-3-19(15-7-5-4-6-8-15)11-13-10-14(17)9-12(2)16(13)18;;/h9-10,15H,3-8,11,18H2,1-2H3;2*1H.
What are the key properties of 4-bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline;dihydrochloride?
4-bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline;dihydrochloride has a molecular weight of 398.22 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline;dihydrochloride is sourced from PubChem (CID 3043342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).