N-(bromomethyl)-N,3,4-trimethylaniline

C10H14BrN — CID 115261662

IUPACN-(bromomethyl)-N,3,4-trimethylaniline
SMILESCc1ccc(N(C)CBr)cc1C
InChIInChI=1S/C10H14BrN/c1-8-4-5-10(6-9(8)2)12(3)7-11/h4-6H,7H2,1-3H3
InChIKeyHORXXRHOQBFCGY-UHFFFAOYSA-N
MW228.13 g/mol
LogP3.09
Rot. Bonds2

About N-(bromomethyl)-N,3,4-trimethylaniline

N-(bromomethyl)-N,3,4-trimethylaniline (PubChem CID 115261662) has the molecular formula C10H14BrN and a molecular weight of 228.13 g/mol. Its IUPAC name is N-(bromomethyl)-N,3,4-trimethylaniline.

Molecular Properties

Compound NameN-(bromomethyl)-N,3,4-trimethylaniline
PubChem CID115261662
Molecular FormulaC10H14BrN
Molecular Weight228.13 g/mol
Exact Mass227.03
IUPAC NameN-(bromomethyl)-N,3,4-trimethylaniline
SMILESCc1ccc(N(C)CBr)cc1C
InChIInChI=1S/C10H14BrN/c1-8-4-5-10(6-9(8)2)12(3)7-11/h4-6H,7H2,1-3H3
InChIKeyHORXXRHOQBFCGY-UHFFFAOYSA-N
XLogP3.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-(3,4-dimethylphenyl)-N,N,N'-trimethylethane-1,2-diamine;ethane
CID 144693045
N,N,3,4-tetramethylaniline
CID 12595466
N-[(1-aminocyclopropyl)methyl]-N,3,4-trimethylaniline
CID 115256470
N-[(3-aminocyclobutyl)methyl]-N,3,4-trimethylaniline
CID 115213894
N-(bromomethyl)-3-chloro-4-fluoro-N-methylaniline
CID 115261751
5-[(N,3,4-trimethylanilino)methyl]-1,2-oxazol-3-amine
CID 117038852
N'-(3,4-dimethylphenyl)-N',2-dimethylbutane-1,4-diamine
CID 115203033
4-chloro-N-[(3,4-dimethylphenyl)methyl]-N,3-dimethylaniline
CID 130280181
N'-(3,4-dimethylphenyl)-N',2,2-trimethylbutane-1,4-diamine
CID 115204769
N,3,4-trimethyl-N-propan-2-ylaniline
CID 117043839
N-(3,4-dimethylphenyl)-3,4-dimethyl-N-(4-methylphenyl)aniline;ethane
CID 143481987
N'-[4-(bromomethyl)-3-methylphenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 107083669

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-N,3,4-trimethylaniline?
The IUPAC name of N-(bromomethyl)-N,3,4-trimethylaniline (CID 115261662) is N-(bromomethyl)-N,3,4-trimethylaniline.
What is the SMILES notation for N-(bromomethyl)-N,3,4-trimethylaniline?
The canonical SMILES for N-(bromomethyl)-N,3,4-trimethylaniline is Cc1ccc(N(C)CBr)cc1C.
What is the InChIKey of N-(bromomethyl)-N,3,4-trimethylaniline?
The InChIKey is HORXXRHOQBFCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN/c1-8-4-5-10(6-9(8)2)12(3)7-11/h4-6H,7H2,1-3H3.
What are the key properties of N-(bromomethyl)-N,3,4-trimethylaniline?
N-(bromomethyl)-N,3,4-trimethylaniline has a molecular weight of 228.13 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-N,3,4-trimethylaniline is sourced from PubChem (CID 115261662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).