3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride

C16H26Cl3NO2 — CID 17207804

IUPAC3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCCCCOCCCNCc1cc(Cl)cc(Cl)c1OCC.Cl
InChIInChI=1S/C16H25Cl2NO2.ClH/c1-3-5-8-20-9-6-7-19-12-13-10-14(17)11-15(18)16(13)21-4-2;/h10-11,19H,3-9,12H2,1-2H3;1H
InChIKeyFTAHSZJWTVTTFU-UHFFFAOYSA-N
MW370.75 g/mol
LogP5.11
Rot. Bonds11

About 3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride

3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride (PubChem CID 17207804) has the molecular formula C16H26Cl3NO2 and a molecular weight of 370.75 g/mol. Its IUPAC name is 3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
PubChem CID17207804
Molecular FormulaC16H26Cl3NO2
Molecular Weight370.75 g/mol
Exact Mass369.10
IUPAC Name3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCCCCOCCCNCc1cc(Cl)cc(Cl)c1OCC.Cl
InChIInChI=1S/C16H25Cl2NO2.ClH/c1-3-5-8-20-9-6-7-19-12-13-10-14(17)11-15(18)16(13)21-4-2;/h10-11,19H,3-9,12H2,1-2H3;1H
InChIKeyFTAHSZJWTVTTFU-UHFFFAOYSA-N
XLogP5.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.75
LogP ≤ 55.11
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-ethoxyphenyl)methyl]heptan-1-amine
CID 4717568
3-butoxy-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 17207869
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 17209034
N-[(3,5-dichloro-2-pentoxyphenyl)methyl]propan-1-amine
CID 43515784
N-[[3,5-dichloro-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449939
2-(4-chlorophenyl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17208622
3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 17207747
3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207938
3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine
CID 29223105
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine
CID 17157729
N-[[3,5-dichloro-2-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]ethanamine
CID 103177633
3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66530665

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride (CID 17207804) is 3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride is CCCCOCCCNCc1cc(Cl)cc(Cl)c1OCC.Cl.
What is the InChIKey of 3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The InChIKey is FTAHSZJWTVTTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl2NO2.ClH/c1-3-5-8-20-9-6-7-19-12-13-10-14(17)11-15(18)16(13)21-4-2;/h10-11,19H,3-9,12H2,1-2H3;1H.
What are the key properties of 3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride?
3-butoxy-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine;hydrochloride has a molecular weight of 370.75 g/mol, XLogP of 5.11, 11 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-ethoxyphenyl)methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 17207804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).