3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride

C16H28ClNO4 — CID 17209007

IUPAC3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCOc1ccc(CNCCCOC(C)C)c(OC)c1OC.Cl
InChIInChI=1S/C16H27NO4.ClH/c1-12(2)21-10-6-9-17-11-13-7-8-14(18-3)16(20-5)15(13)19-4;/h7-8,12,17H,6,9-11H2,1-5H3;1H
InChIKeyABQOMRMTEVGVQG-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.04
Rot. Bonds10

About 3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride

3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride (PubChem CID 17209007) has the molecular formula C16H28ClNO4 and a molecular weight of 333.86 g/mol. Its IUPAC name is 3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
PubChem CID17209007
Molecular FormulaC16H28ClNO4
Molecular Weight333.86 g/mol
Exact Mass333.17
IUPAC Name3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCOc1ccc(CNCCCOC(C)C)c(OC)c1OC.Cl
InChIInChI=1S/C16H27NO4.ClH/c1-12(2)21-10-6-9-17-11-13-7-8-14(18-3)16(20-5)15(13)19-4;/h7-8,12,17H,6,9-11H2,1-5H3;1H
InChIKeyABQOMRMTEVGVQG-UHFFFAOYSA-N
XLogP3.04
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethoxy-3-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17208974
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine
CID 79003454
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537297
N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
CID 60895231
2-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 4719122
N'-methyl-N'-propan-2-yl-N-[(2,3,4-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 62635743
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537474
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
CID 60782759
3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 115632884
5-[(2,3,4-trimethoxyphenyl)methylamino]pentanamide
CID 106234716
N-[(2,3-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17206692

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride (CID 17209007) is 3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride is COc1ccc(CNCCCOC(C)C)c(OC)c1OC.Cl.
What is the InChIKey of 3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The InChIKey is ABQOMRMTEVGVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4.ClH/c1-12(2)21-10-6-9-17-11-13-7-8-14(18-3)16(20-5)15(13)19-4;/h7-8,12,17H,6,9-11H2,1-5H3;1H.
What are the key properties of 3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride?
3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride has a molecular weight of 333.86 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 17209007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).