2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride

C18H30BrClN2 — CID 3044883

IUPAC2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride
SMILESCN(Cc1cc(C(C)(C)C)cc(Br)c1N)C1CCCCC1.Cl
InChIInChI=1S/C18H29BrN2.ClH/c1-18(2,3)14-10-13(17(20)16(19)11-14)12-21(4)15-8-6-5-7-9-15;/h10-11,15H,5-9,12,20H2,1-4H3;1H
InChIKeyGMQWWVVQIBZQFB-UHFFFAOYSA-N
MW389.81 g/mol
LogP5.52
Rot. Bonds3

About 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride

2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride (PubChem CID 3044883) has the molecular formula C18H30BrClN2 and a molecular weight of 389.81 g/mol. Its IUPAC name is 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride.

Molecular Properties

Compound Name2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride
PubChem CID3044883
Molecular FormulaC18H30BrClN2
Molecular Weight389.81 g/mol
Exact Mass388.13
IUPAC Name2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride
SMILESCN(Cc1cc(C(C)(C)C)cc(Br)c1N)C1CCCCC1.Cl
InChIInChI=1S/C18H29BrN2.ClH/c1-18(2,3)14-10-13(17(20)16(19)11-14)12-21(4)15-8-6-5-7-9-15;/h10-11,15H,5-9,12,20H2,1-4H3;1H
InChIKeyGMQWWVVQIBZQFB-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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Related Compounds

Bromhexine
CID 2442
Bromhexine Hydrochloride
CID 5702220
Benzenemethanamine, 2-amino-5-bromo-N-cyclohexyl-N-ethyl-3-methyl-, dihydrochloride
CID 3043342
Benzenemethanamine, 2-amino-5-bromo-N-cyclohexyl-4-(1,1-dimethylethyl)-N-methyl-, monohydrochloride
CID 3044887
Benzenemethanamine, 2-amino-5-bromo-N-cyclohexyl-N-ethyl-3-fluoro-, monohydrochloride
CID 3044891
2,4-Dibromo-6-((cyclohexyl-methyl-amino)-methyl)-phenylamine hydrobromide
CID 90471466
2-(4-amino-3-bromo-5-trifluoromethylphenyl)-N,N-diprop ylethylamine
CID 9842139
4-Bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-methylaniline
CID 3043343
2-Bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline
CID 3044884
4-Bromo-5-tert-butyl-2-[[cyclohexyl(methyl)amino]methyl]aniline
CID 3044888
4-Bromo-2-[[cyclohexyl(ethyl)amino]methyl]-6-(trifluoromethyl)aniline
CID 20319021
2-Bromo-6-(diethylaminomethyl)-4-fluoroaniline
CID 20319121

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride?
The IUPAC name of 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride (CID 3044883) is 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride.
What is the SMILES notation for 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride?
The canonical SMILES for 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride is CN(Cc1cc(C(C)(C)C)cc(Br)c1N)C1CCCCC1.Cl.
What is the InChIKey of 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride?
The InChIKey is GMQWWVVQIBZQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2.ClH/c1-18(2,3)14-10-13(17(20)16(19)11-14)12-21(4)15-8-6-5-7-9-15;/h10-11,15H,5-9,12,20H2,1-4H3;1H.
What are the key properties of 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride?
2-bromo-4-tert-butyl-6-[[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 2-bromo-4-tert-butyl-6-[[cyclohexyl(methyl)amino]methyl]aniline;hydrochloride is sourced from PubChem (CID 3044883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).