N-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine

C15H23BrN2 — CID 103844980

IUPACN-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
SMILESCCN(CCNCc1ccc(C)cc1Br)C1CC1
InChIInChI=1S/C15H23BrN2/c1-3-18(14-6-7-14)9-8-17-11-13-5-4-12(2)10-15(13)16/h4-5,10,14,17H,3,6-9,11H2,1-2H3
InChIKeyOHKUJSSARTVELE-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.33
Rot. Bonds7

About N-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine

N-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine (PubChem CID 103844980) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
PubChem CID103844980
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
SMILESCCN(CCNCc1ccc(C)cc1Br)C1CC1
InChIInChI=1S/C15H23BrN2/c1-3-18(14-6-7-14)9-8-17-11-13-5-4-12(2)10-15(13)16/h4-5,10,14,17H,3,6-9,11H2,1-2H3
InChIKeyOHKUJSSARTVELE-UHFFFAOYSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.33
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

N'-cyclopropyl-N'-ethyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 103637921
N-[(5-bromothiophen-2-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 103637840
N'-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-N'-ethylethane-1,2-diamine
CID 103637912
4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114133038
N'-cyclopropyl-N'-ethyl-N-[(5-ethylfuran-2-yl)methyl]ethane-1,2-diamine
CID 113257663
N-[(3-chlorophenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 103637908
N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine
CID 115978395
2-[(2-bromo-4-methylphenyl)methylamino]-1-cyclopropylethanol
CID 115556791
4-[[2-[cyclopropyl(ethyl)amino]ethylamino]methyl]-2-fluorophenol
CID 107918553
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 103887700
2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol
CID 103992462
N-[(2-bromo-4-methylphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460661

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine (CID 103844980) is N-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine is CCN(CCNCc1ccc(C)cc1Br)C1CC1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine?
The InChIKey is OHKUJSSARTVELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-3-18(14-6-7-14)9-8-17-11-13-5-4-12(2)10-15(13)16/h4-5,10,14,17H,3,6-9,11H2,1-2H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine?
N-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine has a molecular weight of 311.27 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine is sourced from PubChem (CID 103844980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).