N-(bromomethyl)-4-tert-butyl-2-methylaniline

C12H18BrN — CID 115261604

IUPACN-(bromomethyl)-4-tert-butyl-2-methylaniline
SMILESCc1cc(C(C)(C)C)ccc1NCBr
InChIInChI=1S/C12H18BrN/c1-9-7-10(12(2,3)4)5-6-11(9)14-8-13/h5-7,14H,8H2,1-4H3
InChIKeyHROMNSPKNNNFTI-UHFFFAOYSA-N
MW256.19 g/mol
LogP4.06
Rot. Bonds2

About N-(bromomethyl)-4-tert-butyl-2-methylaniline

N-(bromomethyl)-4-tert-butyl-2-methylaniline (PubChem CID 115261604) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is N-(bromomethyl)-4-tert-butyl-2-methylaniline.

Molecular Properties

Compound NameN-(bromomethyl)-4-tert-butyl-2-methylaniline
PubChem CID115261604
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC NameN-(bromomethyl)-4-tert-butyl-2-methylaniline
SMILESCc1cc(C(C)(C)C)ccc1NCBr
InChIInChI=1S/C12H18BrN/c1-9-7-10(12(2,3)4)5-6-11(9)14-8-13/h5-7,14H,8H2,1-4H3
InChIKeyHROMNSPKNNNFTI-UHFFFAOYSA-N
XLogP4.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-tert-butyl-2-methylphenyl)propane-1,2-diamine
CID 115196315
3-(4-tert-butyl-2-methylanilino)propane-1-thiol
CID 115224636
2-(4-tert-butyl-2-methylanilino)-2-methylpropan-1-ol
CID 115133167
3-N-(4-tert-butyl-2-methylphenyl)-3-methylbutane-1,3-diamine
CID 115134478
2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile
CID 115254278
2-amino-N-(4-tert-butyl-2-methylphenyl)acetamide
CID 82494146
2-(5-tert-butyl-2-methylanilino)ethanol
CID 82492429
N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide
CID 115171897
1-acetyl-N-(4-tert-butyl-2-methylphenyl)piperidine-4-carboxamide
CID 110793182
4-bromo-N-ethyl-2-methylaniline
CID 23053407
2-[4-(2-fluoropropan-2-yl)-2-methylanilino]acetic acid
CID 115034955
1-(5-tert-butyl-2-methylphenyl)-N-methylmethanamine
CID 82125631

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-4-tert-butyl-2-methylaniline?
The IUPAC name of N-(bromomethyl)-4-tert-butyl-2-methylaniline (CID 115261604) is N-(bromomethyl)-4-tert-butyl-2-methylaniline.
What is the SMILES notation for N-(bromomethyl)-4-tert-butyl-2-methylaniline?
The canonical SMILES for N-(bromomethyl)-4-tert-butyl-2-methylaniline is Cc1cc(C(C)(C)C)ccc1NCBr.
What is the InChIKey of N-(bromomethyl)-4-tert-butyl-2-methylaniline?
The InChIKey is HROMNSPKNNNFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN/c1-9-7-10(12(2,3)4)5-6-11(9)14-8-13/h5-7,14H,8H2,1-4H3.
What are the key properties of N-(bromomethyl)-4-tert-butyl-2-methylaniline?
N-(bromomethyl)-4-tert-butyl-2-methylaniline has a molecular weight of 256.19 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-4-tert-butyl-2-methylaniline is sourced from PubChem (CID 115261604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).