3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine

C22H29Cl2NO3 — CID 17207603

IUPAC3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1cccc(OC)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H29Cl2NO3/c1-3-4-12-27-13-6-11-25-15-17-7-5-8-21(26-2)22(17)28-16-18-9-10-19(23)14-20(18)24/h5,7-10,14,25H,3-4,6,11-13,15-16H2,1-2H3
InChIKeyMSUCYYIHHOWZFN-UHFFFAOYSA-N
MW426.38 g/mol
LogP5.88
Rot. Bonds13

About 3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine

3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine (PubChem CID 17207603) has the molecular formula C22H29Cl2NO3 and a molecular weight of 426.38 g/mol. Its IUPAC name is 3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
PubChem CID17207603
Molecular FormulaC22H29Cl2NO3
Molecular Weight426.38 g/mol
Exact Mass425.15
IUPAC Name3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1cccc(OC)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H29Cl2NO3/c1-3-4-12-27-13-6-11-25-15-17-7-5-8-21(26-2)22(17)28-16-18-9-10-19(23)14-20(18)24/h5,7-10,14,25H,3-4,6,11-13,15-16H2,1-2H3
InChIKeyMSUCYYIHHOWZFN-UHFFFAOYSA-N
XLogP5.88
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 55.88
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-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine
CID 4716879
2-[3-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214062
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-methoxyethanamine
CID 17212686
N'-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17216215
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289861
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 4716969
3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride
CID 17207628
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine
CID 4722443
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine
CID 17207665
3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207701
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride
CID 17207664
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66536488

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine (CID 17207603) is 3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine is CCCCOCCCNCc1cccc(OC)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine?
The InChIKey is MSUCYYIHHOWZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2NO3/c1-3-4-12-27-13-6-11-25-15-17-7-5-8-21(26-2)22(17)28-16-18-9-10-19(23)14-20(18)24/h5,7-10,14,25H,3-4,6,11-13,15-16H2,1-2H3.
What are the key properties of 3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine?
3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine has a molecular weight of 426.38 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 17207603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).