2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline

C13H19BrClNO — CID 107084775

IUPAC2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline
SMILESCC(C)OCCN(C)c1ccc(Cl)cc1CBr
InChIInChI=1S/C13H19BrClNO/c1-10(2)17-7-6-16(3)13-5-4-12(15)8-11(13)9-14/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyNNLHSQLSZVYHPU-UHFFFAOYSA-N
MW320.66 g/mol
LogP4.10
Rot. Bonds6

About 2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline

2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline (PubChem CID 107084775) has the molecular formula C13H19BrClNO and a molecular weight of 320.66 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline
PubChem CID107084775
Molecular FormulaC13H19BrClNO
Molecular Weight320.66 g/mol
Exact Mass319.03
IUPAC Name2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline
SMILESCC(C)OCCN(C)c1ccc(Cl)cc1CBr
InChIInChI=1S/C13H19BrClNO/c1-10(2)17-7-6-16(3)13-5-4-12(15)8-11(13)9-14/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyNNLHSQLSZVYHPU-UHFFFAOYSA-N
XLogP4.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline
CID 107084755
2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 107081165
5-chloro-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81056708
2-(bromomethyl)-4-chloro-N-(2,2-difluoroethyl)-N-methylaniline
CID 107085166
2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 107084510
[3-bromo-4-[methyl(2-propan-2-yloxyethyl)amino]phenyl]methanol
CID 114062387
4-(aminomethyl)-2-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 81052956
2-bromo-1-N-methyl-1-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
CID 81059262
2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline
CID 107082189
[5-chloro-2-[methyl(3-methylbutyl)amino]phenyl]methanol
CID 114845343
3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055954
4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 114089060

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline?
The IUPAC name of 2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline (CID 107084775) is 2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline?
The canonical SMILES for 2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline is CC(C)OCCN(C)c1ccc(Cl)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline?
The InChIKey is NNLHSQLSZVYHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO/c1-10(2)17-7-6-16(3)13-5-4-12(15)8-11(13)9-14/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline?
2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline has a molecular weight of 320.66 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline is sourced from PubChem (CID 107084775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).