2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline

C14H21Br2NO — CID 114062500

IUPAC2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline
SMILESCCC(C)N(CCOC)c1ccc(CBr)cc1Br
InChIInChI=1S/C14H21Br2NO/c1-4-11(2)17(7-8-18-3)14-6-5-12(10-15)9-13(14)16/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyIJTFPSJSZQVWBW-UHFFFAOYSA-N
MW379.14 g/mol
LogP4.60
Rot. Bonds7

About 2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline

2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline (PubChem CID 114062500) has the molecular formula C14H21Br2NO and a molecular weight of 379.14 g/mol. Its IUPAC name is 2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline.

Molecular Properties

Compound Name2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline
PubChem CID114062500
Molecular FormulaC14H21Br2NO
Molecular Weight379.14 g/mol
Exact Mass377.00
IUPAC Name2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline
SMILESCCC(C)N(CCOC)c1ccc(CBr)cc1Br
InChIInChI=1S/C14H21Br2NO/c1-4-11(2)17(7-8-18-3)14-6-5-12(10-15)9-13(14)16/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyIJTFPSJSZQVWBW-UHFFFAOYSA-N
XLogP4.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.14
LogP ≤ 54.60
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

(1R)-1-[3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]phenyl]ethanol
CID 63372750
4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 107082042
3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
CID 82796865
2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline
CID 62912370
1-N-butan-2-yl-2-fluoro-1-N-(2-methoxyethyl)benzene-1,4-diamine
CID 55001534
5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 114063624
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-methoxyethyl)butan-2-amine
CID 54942276
2-bromo-4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenol
CID 82985781
N-butan-2-yl-N-(2-methoxyethyl)-2-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 62122949
4-(bromomethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 107082045
1-N-butan-2-yl-1-N-(2-methoxyethyl)-2-methylbenzene-1,4-diamine
CID 55001536
(1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82950797

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline?
The IUPAC name of 2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline (CID 114062500) is 2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline.
What is the SMILES notation for 2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline?
The canonical SMILES for 2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline is CCC(C)N(CCOC)c1ccc(CBr)cc1Br.
What is the InChIKey of 2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline?
The InChIKey is IJTFPSJSZQVWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br2NO/c1-4-11(2)17(7-8-18-3)14-6-5-12(10-15)9-13(14)16/h5-6,9,11H,4,7-8,10H2,1-3H3.
What are the key properties of 2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline?
2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline has a molecular weight of 379.14 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline is sourced from PubChem (CID 114062500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).