3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine

C22H29Cl2NO3 — CID 17207701

IUPAC3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C22H29Cl2NO3/c1-3-4-11-27-12-7-10-25-15-17-13-20(24)22(21(14-17)26-2)28-16-18-8-5-6-9-19(18)23/h5-6,8-9,13-14,25H,3-4,7,10-12,15-16H2,1-2H3
InChIKeyHIULYIUKFAJDHN-UHFFFAOYSA-N
MW426.38 g/mol
LogP5.88
Rot. Bonds13

About 3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine

3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine (PubChem CID 17207701) has the molecular formula C22H29Cl2NO3 and a molecular weight of 426.38 g/mol. Its IUPAC name is 3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
PubChem CID17207701
Molecular FormulaC22H29Cl2NO3
Molecular Weight426.38 g/mol
Exact Mass425.15
IUPAC Name3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C22H29Cl2NO3/c1-3-4-11-27-12-7-10-25-15-17-13-20(24)22(21(14-17)26-2)28-16-18-8-5-6-9-19(18)23/h5-6,8-9,13-14,25H,3-4,7,10-12,15-16H2,1-2H3
InChIKeyHIULYIUKFAJDHN-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-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291020
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 4716416
3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 17207747
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215073
3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207705
2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol
CID 2215596
2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride
CID 2960435
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291064
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 4716931
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291021
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66534295
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723998

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine (CID 17207701) is 3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine is CCCCOCCCNCc1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1.
What is the InChIKey of 3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine?
The InChIKey is HIULYIUKFAJDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2NO3/c1-3-4-11-27-12-7-10-25-15-17-13-20(24)22(21(14-17)26-2)28-16-18-8-5-6-9-19(18)23/h5-6,8-9,13-14,25H,3-4,7,10-12,15-16H2,1-2H3.
What are the key properties of 3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine?
3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-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-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 17207701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).