N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline

C20H25Cl2NO — CID 54802413

IUPACN-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline
SMILESCCCCCCCOc1cccc(NCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H25Cl2NO/c1-2-3-4-5-6-12-24-19-9-7-8-18(14-19)23-15-16-10-11-17(21)13-20(16)22/h7-11,13-14,23H,2-6,12,15H2,1H3
InChIKeyZZIXIUFPUFAPTG-UHFFFAOYSA-N
MW366.33 g/mol
LogP6.95
Rot. Bonds10

About N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline

N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline (PubChem CID 54802413) has the molecular formula C20H25Cl2NO and a molecular weight of 366.33 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline
PubChem CID54802413
Molecular FormulaC20H25Cl2NO
Molecular Weight366.33 g/mol
Exact Mass365.13
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline
SMILESCCCCCCCOc1cccc(NCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H25Cl2NO/c1-2-3-4-5-6-12-24-19-9-7-8-18(14-19)23-15-16-10-11-17(21)13-20(16)22/h7-11,13-14,23H,2-6,12,15H2,1H3
InChIKeyZZIXIUFPUFAPTG-UHFFFAOYSA-N
XLogP6.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.33
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile
CID 43721151
N-[(3-butoxyphenyl)methyl]-3-heptoxyaniline
CID 54802329
3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54802344
N-[(3-butoxyphenyl)methyl]-3-chloroaniline
CID 39394943
3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 54802418
3-butoxy-N-octylaniline
CID 54800685
2-(3-chloroanilino)-N-(3-heptoxyphenyl)acetamide
CID 54809292
N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 115762008
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806277
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056
N-[(3-chlorophenyl)methyl]-4-hexoxyaniline
CID 54798771

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline (CID 54802413) is N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline is CCCCCCCOc1cccc(NCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline?
The InChIKey is ZZIXIUFPUFAPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2NO/c1-2-3-4-5-6-12-24-19-9-7-8-18(14-19)23-15-16-10-11-17(21)13-20(16)22/h7-11,13-14,23H,2-6,12,15H2,1H3.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline?
N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline has a molecular weight of 366.33 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline is sourced from PubChem (CID 54802413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).