(2S)-2-[(4-bromophenyl)methylamino]-2-(2-chlorophenyl)acetaldehyde

C15H13BrClNO — CID 155128695

IUPAC(2S)-2-[(4-bromophenyl)methylamino]-2-(2-chlorophenyl)acetaldehyde
SMILESO=C[C@@H](NCc1ccc(Br)cc1)c1ccccc1Cl
InChIInChI=1S/C15H13BrClNO/c16-12-7-5-11(6-8-12)9-18-15(10-19)13-3-1-2-4-14(13)17/h1-8,10,15,18H,9H2/t15-/m1/s1
InChIKeyCGTZROXSVSBDRE-OAHLLOKOSA-N
MW338.63 g/mol
LogP4.13
Rot. Bonds5

About (2S)-2-[(4-bromophenyl)methylamino]-2-(2-chlorophenyl)acetaldehyde

(2S)-2-[(4-bromophenyl)methylamino]-2-(2-chlorophenyl)acetaldehyde (PubChem CID 155128695) has the molecular formula C15H13BrClNO and a molecular weight of 338.63 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methylamino]-2-(2-chlorophenyl)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methylamino]-2-(2-chlorophenyl)acetaldehyde
PubChem CID155128695
Molecular FormulaC15H13BrClNO
Molecular Weight338.63 g/mol
Exact Mass336.99
IUPAC Name(2S)-2-[(4-bromophenyl)methylamino]-2-(2-chlorophenyl)acetaldehyde
SMILESO=C[C@@H](NCc1ccc(Br)cc1)c1ccccc1Cl
InChIInChI=1S/C15H13BrClNO/c16-12-7-5-11(6-8-12)9-18-15(10-19)13-3-1-2-4-14(13)17/h1-8,10,15,18H,9H2/t15-/m1/s1
InChIKeyCGTZROXSVSBDRE-OAHLLOKOSA-N
XLogP4.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.63
LogP ≤ 54.13
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

N-[(1S)-1-(4-bromophenyl)ethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 7948930
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 7948931
N-[(1S)-1-(4-bromophenyl)ethyl]-2-chloro-6-fluorobenzamide
CID 8752356
N-[(1R)-1-(4-bromophenyl)ethyl]-2-chloro-6-fluorobenzamide
CID 8752360
N-[(1S)-1-(2-bromophenyl)ethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 8759771
N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 8759773
N-[1-(4-bromophenyl)ethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 18082467
N-[1-(2-bromophenyl)ethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 42906579
N-[1-(4-bromophenyl)ethyl]-2-chloro-6-fluorobenzamide
CID 47097770
N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-fluorophenyl)propanamide
CID 56142701
4-bromo-N-[1-(2-chlorophenyl)ethyl]-2-fluorobenzamide
CID 60674482
N-[(4-bromophenyl)methyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 61400517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methylamino]-2-(2-chlorophenyl)acetaldehyde?
The IUPAC name of (2S)-2-[(4-bromophenyl)methylamino]-2-(2-chlorophenyl)acetaldehyde (CID 155128695) is (2S)-2-[(4-bromophenyl)methylamino]-2-(2-chlorophenyl)acetaldehyde.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methylamino]-2-(2-chlorophenyl)acetaldehyde?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methylamino]-2-(2-chlorophenyl)acetaldehyde is O=C[C@@H](NCc1ccc(Br)cc1)c1ccccc1Cl.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methylamino]-2-(2-chlorophenyl)acetaldehyde?
The InChIKey is CGTZROXSVSBDRE-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H13BrClNO/c16-12-7-5-11(6-8-12)9-18-15(10-19)13-3-1-2-4-14(13)17/h1-8,10,15,18H,9H2/t15-/m1/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methylamino]-2-(2-chlorophenyl)acetaldehyde?
(2S)-2-[(4-bromophenyl)methylamino]-2-(2-chlorophenyl)acetaldehyde has a molecular weight of 338.63 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methylamino]-2-(2-chlorophenyl)acetaldehyde is sourced from PubChem (CID 155128695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).