(3R,4S)-3-(3-chlorophenyl)-4-(ethylamino)pentanal

C13H18ClNO — CID 89080830

IUPAC(3R,4S)-3-(3-chlorophenyl)-4-(ethylamino)pentanal
SMILESCCN[C@@H](C)[C@H](CC=O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-3-15-10(2)13(7-8-16)11-5-4-6-12(14)9-11/h4-6,8-10,13,15H,3,7H2,1-2H3/t10-,13-/m0/s1
InChIKeyKZDLUEXCXXCXDX-GWCFXTLKSA-N
MW239.75 g/mol
LogP3.01
Rot. Bonds6

About (3R,4S)-3-(3-chlorophenyl)-4-(ethylamino)pentanal

(3R,4S)-3-(3-chlorophenyl)-4-(ethylamino)pentanal (PubChem CID 89080830) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is (3R,4S)-3-(3-chlorophenyl)-4-(ethylamino)pentanal.

Molecular Properties

Compound Name(3R,4S)-3-(3-chlorophenyl)-4-(ethylamino)pentanal
PubChem CID89080830
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name(3R,4S)-3-(3-chlorophenyl)-4-(ethylamino)pentanal
SMILESCCN[C@@H](C)[C@H](CC=O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-3-15-10(2)13(7-8-16)11-5-4-6-12(14)9-11/h4-6,8-10,13,15H,3,7H2,1-2H3/t10-,13-/m0/s1
InChIKeyKZDLUEXCXXCXDX-GWCFXTLKSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.01
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

3-(3-chlorophenyl)-3-phenylpropanal
CID 19076021
1-(3-chlorophenyl)-N-ethyl-3-methylpentan-1-amine
CID 63412580
1-(3-chlorophenyl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 63891305
1-(3-chlorophenyl)-N-ethoxyethanamine
CID 78968845
N-[1-(3-chlorophenyl)propyl]-3-methylbutan-2-amine
CID 43131327
4-(3-chlorophenyl)-4-(ethylamino)butan-1-ol
CID 69402715
[1-(3-chlorophenyl)ethylamino]methanethiol
CID 88942824
N-[(3-chlorophenyl)-(2,4,5-trimethylphenyl)methyl]ethanamine
CID 64989691
N-[(3-chlorophenyl)-(2,3-dichlorophenyl)methyl]ethanamine
CID 63412201
1-(3-chlorophenyl)-2-(3-chlorophenyl)sulfanyl-N-ethylethanamine
CID 66148934
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
N-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]ethanamine
CID 43493554

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(3-chlorophenyl)-4-(ethylamino)pentanal?
The IUPAC name of (3R,4S)-3-(3-chlorophenyl)-4-(ethylamino)pentanal (CID 89080830) is (3R,4S)-3-(3-chlorophenyl)-4-(ethylamino)pentanal.
What is the SMILES notation for (3R,4S)-3-(3-chlorophenyl)-4-(ethylamino)pentanal?
The canonical SMILES for (3R,4S)-3-(3-chlorophenyl)-4-(ethylamino)pentanal is CCN[C@@H](C)[C@H](CC=O)c1cccc(Cl)c1.
What is the InChIKey of (3R,4S)-3-(3-chlorophenyl)-4-(ethylamino)pentanal?
The InChIKey is KZDLUEXCXXCXDX-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-3-15-10(2)13(7-8-16)11-5-4-6-12(14)9-11/h4-6,8-10,13,15H,3,7H2,1-2H3/t10-,13-/m0/s1.
What are the key properties of (3R,4S)-3-(3-chlorophenyl)-4-(ethylamino)pentanal?
(3R,4S)-3-(3-chlorophenyl)-4-(ethylamino)pentanal has a molecular weight of 239.75 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(3-chlorophenyl)-4-(ethylamino)pentanal is sourced from PubChem (CID 89080830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).