3-[[(2,4-dichlorophenyl)methyl-formylamino]methyl]pentanoic acid

C14H17Cl2NO3 — CID 142078766

IUPAC3-[[(2,4-dichlorophenyl)methyl-formylamino]methyl]pentanoic acid
SMILESCCC(CC(=O)O)CN(C=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-2-10(5-14(19)20)7-17(9-18)8-11-3-4-12(15)6-13(11)16/h3-4,6,9-10H,2,5,7-8H2,1H3,(H,19,20)
InChIKeyDDUVPZOZAYMTRR-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.45
Rot. Bonds8

About 3-[[(2,4-dichlorophenyl)methyl-formylamino]methyl]pentanoic acid

3-[[(2,4-dichlorophenyl)methyl-formylamino]methyl]pentanoic acid (PubChem CID 142078766) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 3-[[(2,4-dichlorophenyl)methyl-formylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(2,4-dichlorophenyl)methyl-formylamino]methyl]pentanoic acid
PubChem CID142078766
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name3-[[(2,4-dichlorophenyl)methyl-formylamino]methyl]pentanoic acid
SMILESCCC(CC(=O)O)CN(C=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-2-10(5-14(19)20)7-17(9-18)8-11-3-4-12(15)6-13(11)16/h3-4,6,9-10H,2,5,7-8H2,1H3,(H,19,20)
InChIKeyDDUVPZOZAYMTRR-UHFFFAOYSA-N
XLogP3.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.45
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-[carboxymethyl-[(2,4-dichlorophenyl)methyl]amino]acetic acid
CID 55246702
3-(aminomethyl)-N-[(2,4-dichlorophenyl)methyl]-N-methylpentanamide
CID 81086606
2-[(2,4-dichlorophenyl)methyl-methylamino]propanoic acid
CID 62638137
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531
N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide
CID 19862165
3-[(2,4-dichlorophenyl)methylsulfinyl]butanoic acid
CID 66112809
N-[(2,4-dichlorophenyl)methyl]-N-propylpropan-1-amine
CID 117059460
3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid
CID 65060942
1-(2,4-dichlorophenyl)butan-2-ol;methanol
CID 144705825
2-[butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132656059
2-[(2,4-dichlorophenyl)methyl-propanoylamino]-N-propan-2-ylpropanamide
CID 132652594
(Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid
CID 82093437

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-dichlorophenyl)methyl-formylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[(2,4-dichlorophenyl)methyl-formylamino]methyl]pentanoic acid (CID 142078766) is 3-[[(2,4-dichlorophenyl)methyl-formylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(2,4-dichlorophenyl)methyl-formylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(2,4-dichlorophenyl)methyl-formylamino]methyl]pentanoic acid is CCC(CC(=O)O)CN(C=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[[(2,4-dichlorophenyl)methyl-formylamino]methyl]pentanoic acid?
The InChIKey is DDUVPZOZAYMTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-2-10(5-14(19)20)7-17(9-18)8-11-3-4-12(15)6-13(11)16/h3-4,6,9-10H,2,5,7-8H2,1H3,(H,19,20).
What are the key properties of 3-[[(2,4-dichlorophenyl)methyl-formylamino]methyl]pentanoic acid?
3-[[(2,4-dichlorophenyl)methyl-formylamino]methyl]pentanoic acid has a molecular weight of 318.20 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-dichlorophenyl)methyl-formylamino]methyl]pentanoic acid is sourced from PubChem (CID 142078766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).