4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline

C14H22BrNO2 — CID 107082045

IUPAC4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
SMILESCOCCN(c1ccc(CBr)cc1)C(C)COC
InChIInChI=1S/C14H22BrNO2/c1-12(11-18-3)16(8-9-17-2)14-6-4-13(10-15)5-7-14/h4-7,12H,8-11H2,1-3H3
InChIKeyFJDVHRHEKLOJLL-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.07
Rot. Bonds8

About 4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline

4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline (PubChem CID 107082045) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
PubChem CID107082045
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
SMILESCOCCN(c1ccc(CBr)cc1)C(C)COC
InChIInChI=1S/C14H22BrNO2/c1-12(11-18-3)16(8-9-17-2)14-6-4-13(10-15)5-7-14/h4-7,12H,8-11H2,1-3H3
InChIKeyFJDVHRHEKLOJLL-UHFFFAOYSA-N
XLogP3.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-(2-aminopropyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 63817248
4-(1-aminoethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 55005527
4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 107082042
2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline
CID 114062500
2-chloro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 62946990
4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline
CID 107082173
[3-fluoro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]phenyl]methanol
CID 55005430
4-(chloromethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 55005281
4-(chloromethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)pyridin-2-amine
CID 55005343
5-N-(2-methoxyethyl)-5-N-(1-methoxypropan-2-yl)-3-N-methylpyridine-3,5-diamine
CID 104533784
[4-[1-methoxypropan-2-yl(methyl)amino]phenyl]methanol
CID 61451739
4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]pyridine-2-carbonitrile
CID 55156482

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline?
The IUPAC name of 4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline (CID 107082045) is 4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline?
The canonical SMILES for 4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline is COCCN(c1ccc(CBr)cc1)C(C)COC.
What is the InChIKey of 4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline?
The InChIKey is FJDVHRHEKLOJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-12(11-18-3)16(8-9-17-2)14-6-4-13(10-15)5-7-14/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline?
4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline has a molecular weight of 316.24 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline is sourced from PubChem (CID 107082045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).