N-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid

C16H23Cl2NO4 — CID 163328902

IUPACN-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid
SMILESCCCCCCCNCc1ccc(Cl)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C14H21Cl2N.C2H2O4/c1-2-3-4-5-6-9-17-11-12-7-8-13(15)10-14(12)16;3-1(4)2(5)6/h7-8,10,17H,2-6,9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyQAMDTWFXKFELBM-UHFFFAOYSA-N
MW364.27 g/mol
LogP4.21
Rot. Bonds8

About N-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid

N-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid (PubChem CID 163328902) has the molecular formula C16H23Cl2NO4 and a molecular weight of 364.27 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid
PubChem CID163328902
Molecular FormulaC16H23Cl2NO4
Molecular Weight364.27 g/mol
Exact Mass363.10
IUPAC NameN-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid
SMILESCCCCCCCNCc1ccc(Cl)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C14H21Cl2N.C2H2O4/c1-2-3-4-5-6-9-17-11-12-7-8-13(15)10-14(12)16;3-1(4)2(5)6/h7-8,10,17H,2-6,9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyQAMDTWFXKFELBM-UHFFFAOYSA-N
XLogP4.21
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]octadecan-1-amine
CID 20562206
N-[(2,4-dichlorophenyl)methyl]decan-1-amine
CID 20562210
N-[(2,4-dichlorophenyl)methyl]pentan-1-amine
CID 4716694
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716843
N-[(2-chloro-4-methylphenyl)methyl]decan-1-amine
CID 106862878
3-chloro-4-[(pentylamino)methyl]benzamide
CID 102663787
N-[2-[(2,4-dichlorophenyl)methylamino]ethyl]acetamide
CID 28684550
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]heptan-1-amine;hydrochloride
CID 17157722
N-[(2,4-dichlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733095
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine
CID 4716879
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid (CID 163328902) is N-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid is CCCCCCCNCc1ccc(Cl)cc1Cl.O=C(O)C(=O)O.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid?
The InChIKey is QAMDTWFXKFELBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N.C2H2O4/c1-2-3-4-5-6-9-17-11-12-7-8-13(15)10-14(12)16;3-1(4)2(5)6/h7-8,10,17H,2-6,9,11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid?
N-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid has a molecular weight of 364.27 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid is sourced from PubChem (CID 163328902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).