N'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine

C13H21BrN2 — CID 107083669

IUPACN'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCc1cc(N(C)CCN(C)C)ccc1CBr
InChIInChI=1S/C13H21BrN2/c1-11-9-13(6-5-12(11)10-14)16(4)8-7-15(2)3/h5-6,9H,7-8,10H2,1-4H3
InChIKeyKSRGLCZGURZQNF-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.89
Rot. Bonds5

About N'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 107083669) has the molecular formula C13H21BrN2 and a molecular weight of 285.23 g/mol. Its IUPAC name is N'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID107083669
Molecular FormulaC13H21BrN2
Molecular Weight285.23 g/mol
Exact Mass284.09
IUPAC NameN'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCc1cc(N(C)CCN(C)C)ccc1CBr
InChIInChI=1S/C13H21BrN2/c1-11-9-13(6-5-12(11)10-14)16(4)8-7-15(2)3/h5-6,9H,7-8,10H2,1-4H3
InChIKeyKSRGLCZGURZQNF-UHFFFAOYSA-N
XLogP2.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N'-(3,4-dimethylphenyl)-N,N,N'-trimethylethane-1,2-diamine;ethane
CID 144693045
N'-[4-(2-aminoethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63783958
4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutyl)aniline
CID 107080150
4-(bromomethyl)-N,3-dimethyl-N-(thiophen-2-ylmethyl)aniline
CID 107080215
4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline
CID 107081032
4-(bromomethyl)-N,3-dimethyl-N-(2-methylbutan-2-yl)aniline
CID 107083824
4-(bromomethyl)-N,3-dimethyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 107082286
4-(bromomethyl)-N,3-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 107083460
2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile
CID 107079200
N'-[3-(difluoromethoxy)-4-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine;ethane
CID 144693010
N,3-dimethyl-4-(methylaminomethyl)-N-(3-methylbutyl)aniline
CID 62135727
N-(bromomethyl)-N,3,4-trimethylaniline
CID 115261662

Frequently Asked Questions

What is the IUPAC name of N'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine (CID 107083669) is N'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine is Cc1cc(N(C)CCN(C)C)ccc1CBr.
What is the InChIKey of N'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is KSRGLCZGURZQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2/c1-11-9-13(6-5-12(11)10-14)16(4)8-7-15(2)3/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of N'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 285.23 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 107083669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).