N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine

C21H26Cl3NO3 — CID 66532143

IUPACN-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(OCC)c(OCc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C21H26Cl3NO3/c1-3-26-9-5-8-25-13-16-11-20(27-4-2)21(12-18(16)23)28-14-15-6-7-17(22)19(24)10-15/h6-7,10-12,25H,3-5,8-9,13-14H2,1-2H3
InChIKeyCUAIKVPVOYTVCG-UHFFFAOYSA-N
MW446.80 g/mol
LogP6.14
Rot. Bonds12

About N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine

N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine (PubChem CID 66532143) has the molecular formula C21H26Cl3NO3 and a molecular weight of 446.80 g/mol. Its IUPAC name is N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
PubChem CID66532143
Molecular FormulaC21H26Cl3NO3
Molecular Weight446.80 g/mol
Exact Mass445.10
IUPAC NameN-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(OCC)c(OCc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C21H26Cl3NO3/c1-3-26-9-5-8-25-13-16-11-20(27-4-2)21(12-18(16)23)28-14-15-6-7-17(22)19(24)10-15/h6-7,10-12,25H,3-5,8-9,13-14H2,1-2H3
InChIKeyCUAIKVPVOYTVCG-UHFFFAOYSA-N
XLogP6.14
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.80
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66530663
N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 66532498
3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66530665
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66529477
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 4719413
N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopropanamine
CID 66532073
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine
CID 66533757
4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 66530581
4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 66533528
3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66538056
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methoxyethanamine
CID 66530757

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine (CID 66532143) is N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1cc(OCC)c(OCc2ccc(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine?
The InChIKey is CUAIKVPVOYTVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl3NO3/c1-3-26-9-5-8-25-13-16-11-20(27-4-2)21(12-18(16)23)28-14-15-6-7-17(22)19(24)10-15/h6-7,10-12,25H,3-5,8-9,13-14H2,1-2H3.
What are the key properties of N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine?
N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine has a molecular weight of 446.80 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 66532143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).