3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine

C24H34ClNO3 — CID 17207881

IUPAC3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1cc(Cl)c(OCc2ccc(C)cc2)c(OCC)c1
InChIInChI=1S/C24H34ClNO3/c1-4-6-13-27-14-7-12-26-17-21-15-22(25)24(23(16-21)28-5-2)29-18-20-10-8-19(3)9-11-20/h8-11,15-16,26H,4-7,12-14,17-18H2,1-3H3
InChIKeyIDOOUCGXOXQFTH-UHFFFAOYSA-N
MW419.99 g/mol
LogP5.92
Rot. Bonds14

About 3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine

3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 17207881) has the molecular formula C24H34ClNO3 and a molecular weight of 419.99 g/mol. Its IUPAC name is 3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID17207881
Molecular FormulaC24H34ClNO3
Molecular Weight419.99 g/mol
Exact Mass419.22
IUPAC Name3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1cc(Cl)c(OCc2ccc(C)cc2)c(OCC)c1
InChIInChI=1S/C24H34ClNO3/c1-4-6-13-27-14-7-12-26-17-21-15-22(25)24(23(16-21)28-5-2)29-18-20-10-8-19(3)9-11-20/h8-11,15-16,26H,4-7,12-14,17-18H2,1-3H3
InChIKeyIDOOUCGXOXQFTH-UHFFFAOYSA-N
XLogP5.92
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.99
LogP ≤ 55.92
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-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
CID 17055466
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055460
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289471
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290637
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 4716925
3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207705
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17055583
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 17289469
3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 17207747
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723990
3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 17207869
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17331251

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (CID 17207881) is 3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is CCCCOCCCNCc1cc(Cl)c(OCc2ccc(C)cc2)c(OCC)c1.
What is the InChIKey of 3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is IDOOUCGXOXQFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClNO3/c1-4-6-13-27-14-7-12-26-17-21-15-22(25)24(23(16-21)28-5-2)29-18-20-10-8-19(3)9-11-20/h8-11,15-16,26H,4-7,12-14,17-18H2,1-3H3.
What are the key properties of 3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 419.99 g/mol, XLogP of 5.92, 14 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-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 17207881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).