N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride

C13H22ClNO3 — CID 17293493

IUPACN-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCCCNCc1cc(OC)c(OC)c(OC)c1.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-5-6-14-9-10-7-11(15-2)13(17-4)12(8-10)16-3;/h7-8,14H,5-6,9H2,1-4H3;1H
InChIKeyXYBIQTUTESUSOS-UHFFFAOYSA-N
MW275.78 g/mol
LogP2.63
Rot. Bonds7

About N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride

N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride (PubChem CID 17293493) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
PubChem CID17293493
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC NameN-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCCCNCc1cc(OC)c(OC)c(OC)c1.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-5-6-14-9-10-7-11(15-2)13(17-4)12(8-10)16-3;/h7-8,14H,5-6,9H2,1-4H3;1H
InChIKeyXYBIQTUTESUSOS-UHFFFAOYSA-N
XLogP2.63
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.63
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-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]propan-1-amine
CID 43516566
2,6-dimethoxy-4-(propylaminomethyl)phenol;hydrochloride
CID 45259502
N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine
CID 60889130
N-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine
CID 62104364
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17292224
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43213831
2-[3-[(3,4,5-trimethoxyphenyl)methylamino]propylamino]ethanol
CID 17214225
(E)-N-[(3,4,5-trimethoxyphenyl)methyl]pent-3-en-1-amine
CID 115629149
1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721294
2-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethoxy]ethanol
CID 17155563
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563

Frequently Asked Questions

What is the IUPAC name of N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The IUPAC name of N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride (CID 17293493) is N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The canonical SMILES for N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride is CCCNCc1cc(OC)c(OC)c(OC)c1.Cl.
What is the InChIKey of N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride?
The InChIKey is XYBIQTUTESUSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3.ClH/c1-5-6-14-9-10-7-11(15-2)13(17-4)12(8-10)16-3;/h7-8,14H,5-6,9H2,1-4H3;1H.
What are the key properties of N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride?
N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride has a molecular weight of 275.78 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 17293493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).