(3S)-4-amino-3-(2-chlorophenyl)butanal

C10H12ClNO — CID 170430906

IUPAC(3S)-4-amino-3-(2-chlorophenyl)butanal
SMILESNC[C@@H](CC=O)c1ccccc1Cl
InChIInChI=1S/C10H12ClNO/c11-10-4-2-1-3-9(10)8(7-12)5-6-13/h1-4,6,8H,5,7,12H2/t8-/m1/s1
InChIKeyUOJGCWRSSNEIOR-MRVPVSSYSA-N
MW197.67 g/mol
LogP1.97
Rot. Bonds4

About (3S)-4-amino-3-(2-chlorophenyl)butanal

(3S)-4-amino-3-(2-chlorophenyl)butanal (PubChem CID 170430906) has the molecular formula C10H12ClNO and a molecular weight of 197.67 g/mol. Its IUPAC name is (3S)-4-amino-3-(2-chlorophenyl)butanal.

Molecular Properties

Compound Name(3S)-4-amino-3-(2-chlorophenyl)butanal
PubChem CID170430906
Molecular FormulaC10H12ClNO
Molecular Weight197.67 g/mol
Exact Mass197.06
IUPAC Name(3S)-4-amino-3-(2-chlorophenyl)butanal
SMILESNC[C@@H](CC=O)c1ccccc1Cl
InChIInChI=1S/C10H12ClNO/c11-10-4-2-1-3-9(10)8(7-12)5-6-13/h1-4,6,8H,5,7,12H2/t8-/m1/s1
InChIKeyUOJGCWRSSNEIOR-MRVPVSSYSA-N
XLogP1.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.67
LogP ≤ 51.97
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

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4-amino-2-(2-chlorophenyl)butanal
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2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)propan-1-amine
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3-(2-chlorophenyl)-4-fluorobutan-1-amine
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3-(2-chlorophenyl)pentanediamide
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2-[2-(2-chlorophenyl)butyl]propane-1,3-diamine
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2-(2-chlorophenyl)-3-(cyclopropylmethoxy)propan-1-amine
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Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-(2-chlorophenyl)butanal?
The IUPAC name of (3S)-4-amino-3-(2-chlorophenyl)butanal (CID 170430906) is (3S)-4-amino-3-(2-chlorophenyl)butanal.
What is the SMILES notation for (3S)-4-amino-3-(2-chlorophenyl)butanal?
The canonical SMILES for (3S)-4-amino-3-(2-chlorophenyl)butanal is NC[C@@H](CC=O)c1ccccc1Cl.
What is the InChIKey of (3S)-4-amino-3-(2-chlorophenyl)butanal?
The InChIKey is UOJGCWRSSNEIOR-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H12ClNO/c11-10-4-2-1-3-9(10)8(7-12)5-6-13/h1-4,6,8H,5,7,12H2/t8-/m1/s1.
What are the key properties of (3S)-4-amino-3-(2-chlorophenyl)butanal?
(3S)-4-amino-3-(2-chlorophenyl)butanal has a molecular weight of 197.67 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-(2-chlorophenyl)butanal is sourced from PubChem (CID 170430906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).