4-bromo-5-tert-butyl-2-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride

C18H30BrClN2 — CID 3044887

IUPAC4-bromo-5-tert-butyl-2-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride
SMILESCN(Cc1cc(Br)c(C(C)(C)C)cc1N)C1CCCCC1.Cl
InChIInChI=1S/C18H29BrN2.ClH/c1-18(2,3)15-11-17(20)13(10-16(15)19)12-21(4)14-8-6-5-7-9-14;/h10-11,14H,5-9,12,20H2,1-4H3;1H
InChIKeyJGYNRXXGGYCMLY-UHFFFAOYSA-N
MW389.81 g/mol
LogP5.52
Rot. Bonds3

About 4-bromo-5-tert-butyl-2-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride

4-bromo-5-tert-butyl-2-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride (PubChem CID 3044887) has the molecular formula C18H30BrClN2 and a molecular weight of 389.81 g/mol. Its IUPAC name is 4-bromo-5-tert-butyl-2-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride.

Molecular Properties

Compound Name4-bromo-5-tert-butyl-2-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride
PubChem CID3044887
Molecular FormulaC18H30BrClN2
Molecular Weight389.81 g/mol
Exact Mass388.13
IUPAC Name4-bromo-5-tert-butyl-2-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride
SMILESCN(Cc1cc(Br)c(C(C)(C)C)cc1N)C1CCCCC1.Cl
InChIInChI=1S/C18H29BrN2.ClH/c1-18(2,3)15-11-17(20)13(10-16(15)19)12-21(4)14-8-6-5-7-9-14;/h10-11,14H,5-9,12,20H2,1-4H3;1H
InChIKeyJGYNRXXGGYCMLY-UHFFFAOYSA-N
XLogP5.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.81
LogP ≤ 55.52
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-5-tert-butyl-2-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride?
The IUPAC name of 4-bromo-5-tert-butyl-2-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride (CID 3044887) is 4-bromo-5-tert-butyl-2-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride.
What is the SMILES notation for 4-bromo-5-tert-butyl-2-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride?
The canonical SMILES for 4-bromo-5-tert-butyl-2-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride is CN(Cc1cc(Br)c(C(C)(C)C)cc1N)C1CCCCC1.Cl.
What is the InChIKey of 4-bromo-5-tert-butyl-2-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride?
The InChIKey is JGYNRXXGGYCMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2.ClH/c1-18(2,3)15-11-17(20)13(10-16(15)19)12-21(4)14-8-6-5-7-9-14;/h10-11,14H,5-9,12,20H2,1-4H3;1H.
What are the key properties of 4-bromo-5-tert-butyl-2-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride?
4-bromo-5-tert-butyl-2-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride has a molecular weight of 389.81 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-tert-butyl-2-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride is sourced from PubChem (CID 3044887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).