3-[3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propoxy]aniline;hydrochloride

C20H27ClN2O3 — CID 45265212

IUPAC3-[3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propoxy]aniline;hydrochloride
SMILESCOc1ccc2c(c1)OC(CNCCCOc1cccc(N)c1)CC2.Cl
InChIInChI=1S/C20H26N2O3.ClH/c1-23-17-8-6-15-7-9-19(25-20(15)13-17)14-22-10-3-11-24-18-5-2-4-16(21)12-18;/h2,4-6,8,12-13,19,22H,3,7,9-11,14,21H2,1H3;1H
InChIKeyJSTYZJNYUIIGMY-UHFFFAOYSA-N
MW378.90 g/mol
LogP3.45
Rot. Bonds8

About 3-[3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propoxy]aniline;hydrochloride

3-[3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propoxy]aniline;hydrochloride (PubChem CID 45265212) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is 3-[3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propoxy]aniline;hydrochloride.

Molecular Properties

Compound Name3-[3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propoxy]aniline;hydrochloride
PubChem CID45265212
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Name3-[3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propoxy]aniline;hydrochloride
SMILESCOc1ccc2c(c1)OC(CNCCCOc1cccc(N)c1)CC2.Cl
InChIInChI=1S/C20H26N2O3.ClH/c1-23-17-8-6-15-7-9-19(25-20(15)13-17)14-22-10-3-11-24-18-5-2-4-16(21)12-18;/h2,4-6,8,12-13,19,22H,3,7,9-11,14,21H2,1H3;1H
InChIKeyJSTYZJNYUIIGMY-UHFFFAOYSA-N
XLogP3.45
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propoxy]aniline;hydrochloride?
The IUPAC name of 3-[3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propoxy]aniline;hydrochloride (CID 45265212) is 3-[3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propoxy]aniline;hydrochloride.
What is the SMILES notation for 3-[3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propoxy]aniline;hydrochloride?
The canonical SMILES for 3-[3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propoxy]aniline;hydrochloride is COc1ccc2c(c1)OC(CNCCCOc1cccc(N)c1)CC2.Cl.
What is the InChIKey of 3-[3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propoxy]aniline;hydrochloride?
The InChIKey is JSTYZJNYUIIGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3.ClH/c1-23-17-8-6-15-7-9-19(25-20(15)13-17)14-22-10-3-11-24-18-5-2-4-16(21)12-18;/h2,4-6,8,12-13,19,22H,3,7,9-11,14,21H2,1H3;1H.
What are the key properties of 3-[3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propoxy]aniline;hydrochloride?
3-[3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propoxy]aniline;hydrochloride has a molecular weight of 378.90 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propoxy]aniline;hydrochloride is sourced from PubChem (CID 45265212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).