3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine

C22H29Cl2NO2 — CID 17207869

IUPAC3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1cc(Cl)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C22H29Cl2NO2/c1-3-4-11-26-12-5-10-25-15-19-13-20(23)14-21(24)22(19)27-16-18-8-6-17(2)7-9-18/h6-9,13-14,25H,3-5,10-12,15-16H2,1-2H3
InChIKeyLFQQKVDXHMYRPJ-UHFFFAOYSA-N
MW410.39 g/mol
LogP6.18
Rot. Bonds12

About 3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine

3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 17207869) has the molecular formula C22H29Cl2NO2 and a molecular weight of 410.39 g/mol. Its IUPAC name is 3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID17207869
Molecular FormulaC22H29Cl2NO2
Molecular Weight410.39 g/mol
Exact Mass409.16
IUPAC Name3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1cc(Cl)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C22H29Cl2NO2/c1-3-4-11-26-12-5-10-25-15-19-13-20(23)14-21(24)22(19)27-16-18-8-6-17(2)7-9-18/h6-9,13-14,25H,3-5,10-12,15-16H2,1-2H3
InChIKeyLFQQKVDXHMYRPJ-UHFFFAOYSA-N
XLogP6.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 35697832
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 35697888
3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207804
3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 17207881
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 35697855
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 17156494
3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66530665
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]cycloheptanamine
CID 35697968
N-[(3,5-dichloro-2-pentoxyphenyl)methyl]propan-1-amine
CID 43515784
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]heptan-1-amine
CID 4717568
3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207705
N-[[3,5-dichloro-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449939

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (CID 17207869) is 3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is CCCCOCCCNCc1cc(Cl)cc(Cl)c1OCc1ccc(C)cc1.
What is the InChIKey of 3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is LFQQKVDXHMYRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2NO2/c1-3-4-11-26-12-5-10-25-15-19-13-20(23)14-21(24)22(19)27-16-18-8-6-17(2)7-9-18/h6-9,13-14,25H,3-5,10-12,15-16H2,1-2H3.
What are the key properties of 3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 410.39 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 17207869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).