2-[2-(3-bromophenyl)propan-2-ylamino]-2-(3,4-dichlorophenyl)acetaldehyde

C17H16BrCl2NO — CID 87151254

IUPAC2-[2-(3-bromophenyl)propan-2-ylamino]-2-(3,4-dichlorophenyl)acetaldehyde
SMILESCC(C)(NC(C=O)c1ccc(Cl)c(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrCl2NO/c1-17(2,12-4-3-5-13(18)9-12)21-16(10-22)11-6-7-14(19)15(20)8-11/h3-10,16,21H,1-2H3
InChIKeyBYOQUSQQORIYRU-UHFFFAOYSA-N
MW401.13 g/mol
LogP5.52
Rot. Bonds5

About 2-[2-(3-bromophenyl)propan-2-ylamino]-2-(3,4-dichlorophenyl)acetaldehyde

2-[2-(3-bromophenyl)propan-2-ylamino]-2-(3,4-dichlorophenyl)acetaldehyde (PubChem CID 87151254) has the molecular formula C17H16BrCl2NO and a molecular weight of 401.13 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)propan-2-ylamino]-2-(3,4-dichlorophenyl)acetaldehyde.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)propan-2-ylamino]-2-(3,4-dichlorophenyl)acetaldehyde
PubChem CID87151254
Molecular FormulaC17H16BrCl2NO
Molecular Weight401.13 g/mol
Exact Mass398.98
IUPAC Name2-[2-(3-bromophenyl)propan-2-ylamino]-2-(3,4-dichlorophenyl)acetaldehyde
SMILESCC(C)(NC(C=O)c1ccc(Cl)c(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrCl2NO/c1-17(2,12-4-3-5-13(18)9-12)21-16(10-22)11-6-7-14(19)15(20)8-11/h3-10,16,21H,1-2H3
InChIKeyBYOQUSQQORIYRU-UHFFFAOYSA-N
XLogP5.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.13
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-Bromophenyl)propan-2-ylamino]-1-(3,4-dichlorophenyl)ethanone
CID 66788227
2-[2-(3-Bromophenyl)ethylamino]-2-(4-chlorophenyl)acetaldehyde
CID 87151253
2-(3-Bromophenyl)-2-[(2,4-dichlorophenyl)methyl-methylamino]acetaldehyde
CID 87407552
2-[1-(3-Bromophenyl)ethylamino]-2-(4-chlorophenyl)acetaldehyde
CID 123908842
(2S)-2-(3-bromophenyl)-2-[(2,4-dichlorophenyl)methyl-methylamino]acetaldehyde
CID 135207519
(1S,4S)-4-(3,4-dichlorophenyl)-1-(methylamino)-4H-naphthalene-1-carbaldehyde
CID 146590666
(2R)-2-[(3,4-dichlorophenyl)methylamino]-5-phenylpentanal
CID 173354069
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide
CID 7948932
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide
CID 7948933
N-[(3-bromophenyl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 43497558
3-bromo-N-[1-(3,4-dichlorophenyl)ethyl]benzamide
CID 60629526
N-[1-(4-bromophenyl)ethyl]-2-(3,4-dichlorophenyl)acetamide
CID 60629753

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)propan-2-ylamino]-2-(3,4-dichlorophenyl)acetaldehyde?
The IUPAC name of 2-[2-(3-bromophenyl)propan-2-ylamino]-2-(3,4-dichlorophenyl)acetaldehyde (CID 87151254) is 2-[2-(3-bromophenyl)propan-2-ylamino]-2-(3,4-dichlorophenyl)acetaldehyde.
What is the SMILES notation for 2-[2-(3-bromophenyl)propan-2-ylamino]-2-(3,4-dichlorophenyl)acetaldehyde?
The canonical SMILES for 2-[2-(3-bromophenyl)propan-2-ylamino]-2-(3,4-dichlorophenyl)acetaldehyde is CC(C)(NC(C=O)c1ccc(Cl)c(Cl)c1)c1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenyl)propan-2-ylamino]-2-(3,4-dichlorophenyl)acetaldehyde?
The InChIKey is BYOQUSQQORIYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrCl2NO/c1-17(2,12-4-3-5-13(18)9-12)21-16(10-22)11-6-7-14(19)15(20)8-11/h3-10,16,21H,1-2H3.
What are the key properties of 2-[2-(3-bromophenyl)propan-2-ylamino]-2-(3,4-dichlorophenyl)acetaldehyde?
2-[2-(3-bromophenyl)propan-2-ylamino]-2-(3,4-dichlorophenyl)acetaldehyde has a molecular weight of 401.13 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)propan-2-ylamino]-2-(3,4-dichlorophenyl)acetaldehyde is sourced from PubChem (CID 87151254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).