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

C17H28ClNO3 — CID 17207747

IUPAC3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1cc(Cl)c(OCC)c(OC)c1
InChIInChI=1S/C17H28ClNO3/c1-4-6-9-21-10-7-8-19-13-14-11-15(18)17(22-5-2)16(12-14)20-3/h11-12,19H,4-10,13H2,1-3H3
InChIKeyYNYKKSQKSDJIFT-UHFFFAOYSA-N
MW329.87 g/mol
LogP4.04
Rot. Bonds12

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

3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine (PubChem CID 17207747) has the molecular formula C17H28ClNO3 and a molecular weight of 329.87 g/mol. Its IUPAC name is 3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
PubChem CID17207747
Molecular FormulaC17H28ClNO3
Molecular Weight329.87 g/mol
Exact Mass329.18
IUPAC Name3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1cc(Cl)c(OCC)c(OC)c1
InChIInChI=1S/C17H28ClNO3/c1-4-6-9-21-10-7-8-19-13-14-11-15(18)17(22-5-2)16(12-14)20-3/h11-12,19H,4-10,13H2,1-3H3
InChIKeyYNYKKSQKSDJIFT-UHFFFAOYSA-N
XLogP4.04
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 54.04
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-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215592
3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207701
3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207705
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209367
3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine
CID 29223105
3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 17207881
N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 2958646
2-[2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]ethylamino]ethanol
CID 4721160
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]pentan-1-amine
CID 29226512
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine
CID 4717579
3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207938

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine (CID 17207747) is 3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine is CCCCOCCCNCc1cc(Cl)c(OCC)c(OC)c1.
What is the InChIKey of 3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is YNYKKSQKSDJIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO3/c1-4-6-9-21-10-7-8-19-13-14-11-15(18)17(22-5-2)16(12-14)20-3/h11-12,19H,4-10,13H2,1-3H3.
What are the key properties of 3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine?
3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 329.87 g/mol, XLogP of 4.04, 12 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-ethoxy-5-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 17207747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).