N-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine

C12H18BrClN2 — CID 107445847

IUPACN-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine
SMILESCC(C)(C)NCCNc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H18BrClN2/c1-12(2,3)16-7-6-15-9-4-5-11(14)10(13)8-9/h4-5,8,15-16H,6-7H2,1-3H3
InChIKeySEBBSNRBJOJRNZ-UHFFFAOYSA-N
MW305.65 g/mol
LogP3.90
Rot. Bonds4

About N-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine

N-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine (PubChem CID 107445847) has the molecular formula C12H18BrClN2 and a molecular weight of 305.65 g/mol. Its IUPAC name is N-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine
PubChem CID107445847
Molecular FormulaC12H18BrClN2
Molecular Weight305.65 g/mol
Exact Mass304.03
IUPAC NameN-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine
SMILESCC(C)(C)NCCNc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H18BrClN2/c1-12(2,3)16-7-6-15-9-4-5-11(14)10(13)8-9/h4-5,8,15-16H,6-7H2,1-3H3
InChIKeySEBBSNRBJOJRNZ-UHFFFAOYSA-N
XLogP3.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.65
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-chloro-N-(3-fluoropropyl)aniline
CID 81107325
3-bromo-4-chloro-N-ethylaniline;hydrochloride
CID 68626677
3-bromo-4-chloro-N-(4-methylpentyl)aniline
CID 83155422
N'-tert-butyl-N-(3,4-difluorophenyl)ethane-1,2-diamine
CID 107444543
N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine
CID 107444586
N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine
CID 107572142
3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103747961
methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate
CID 104644737
3-bromo-4-chloro-N-[(2-fluoro-5-methylphenyl)methyl]aniline
CID 114053891
4-bromo-3-chloro-N-(2-methoxyethyl)aniline
CID 107619929
5-(4-bromo-5-chloro-2-fluorophenyl)-N-tert-butyl-3,3-dimethylpentan-1-amine
CID 105400369
N'-tert-butyl-N-(4-ethylphenyl)ethane-1,2-diamine
CID 107444584

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine?
The IUPAC name of N-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine (CID 107445847) is N-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine.
What is the SMILES notation for N-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine?
The canonical SMILES for N-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine is CC(C)(C)NCCNc1ccc(Cl)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine?
The InChIKey is SEBBSNRBJOJRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN2/c1-12(2,3)16-7-6-15-9-4-5-11(14)10(13)8-9/h4-5,8,15-16H,6-7H2,1-3H3.
What are the key properties of N-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine?
N-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine has a molecular weight of 305.65 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-chlorophenyl)-N'-tert-butylethane-1,2-diamine is sourced from PubChem (CID 107445847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).