2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline

C13H19BrClNO — CID 107082189

IUPAC2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline
SMILESCCN(c1ccc(Cl)cc1CBr)C(C)COC
InChIInChI=1S/C13H19BrClNO/c1-4-16(10(2)9-17-3)13-6-5-12(15)7-11(13)8-14/h5-7,10H,4,8-9H2,1-3H3
InChIKeyIQQFUCXZGSEMLN-UHFFFAOYSA-N
MW320.66 g/mol
LogP4.10
Rot. Bonds6

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

2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline (PubChem CID 107082189) has the molecular formula C13H19BrClNO and a molecular weight of 320.66 g/mol. Its IUPAC name is 2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline.

Molecular Properties

Compound Name2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline
PubChem CID107082189
Molecular FormulaC13H19BrClNO
Molecular Weight320.66 g/mol
Exact Mass319.03
IUPAC Name2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline
SMILESCCN(c1ccc(Cl)cc1CBr)C(C)COC
InChIInChI=1S/C13H19BrClNO/c1-4-16(10(2)9-17-3)13-6-5-12(15)7-11(13)8-14/h5-7,10H,4,8-9H2,1-3H3
InChIKeyIQQFUCXZGSEMLN-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

5-chloro-N-ethyl-N-(1-methoxypropan-2-yl)-2-(methylaminomethyl)aniline
CID 114850215
4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 63092721
5-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944743
2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline
CID 107080090
2-(bromomethyl)-5-chloro-N-ethyl-N-propan-2-ylaniline
CID 107079890
2-(bromomethyl)-4-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 107084775
2-(bromomethyl)-4-chloro-N-(2-ethoxyethyl)-N-methylaniline
CID 107084755
4-chloro-N-(2-methoxyethyl)-2-[(2-methoxyethylamino)methyl]-N-propan-2-ylaniline
CID 114853037
N'-[2-(bromomethyl)-4-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 107082448
4-(bromomethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)aniline
CID 107082173
4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 107082042
2-(bromomethyl)-4-chloro-N-(2,2-difluoroethyl)-N-methylaniline
CID 107085166

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline?
The IUPAC name of 2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline (CID 107082189) is 2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline.
What is the SMILES notation for 2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline?
The canonical SMILES for 2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline is CCN(c1ccc(Cl)cc1CBr)C(C)COC.
What is the InChIKey of 2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline?
The InChIKey is IQQFUCXZGSEMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO/c1-4-16(10(2)9-17-3)13-6-5-12(15)7-11(13)8-14/h5-7,10H,4,8-9H2,1-3H3.
What are the key properties of 2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline?
2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)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-ethyl-N-(1-methoxypropan-2-yl)aniline is sourced from PubChem (CID 107082189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).