3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine

C26H28ClNO3 — CID 10113997

IUPAC3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine
SMILESClc1cccc(OCCCNCC2CCc3ccc(OCc4ccccc4)cc3O2)c1
InChIInChI=1S/C26H28ClNO3/c27-22-8-4-9-23(16-22)29-15-5-14-28-18-25-13-11-21-10-12-24(17-26(21)31-25)30-19-20-6-2-1-3-7-20/h1-4,6-10,12,16-17,25,28H,5,11,13-15,18-19H2
InChIKeySIWLXYFILXUBGJ-UHFFFAOYSA-N
MW437.97 g/mol
LogP5.67
Rot. Bonds10

About 3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine

3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine (PubChem CID 10113997) has the molecular formula C26H28ClNO3 and a molecular weight of 437.97 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine
PubChem CID10113997
Molecular FormulaC26H28ClNO3
Molecular Weight437.97 g/mol
Exact Mass437.18
IUPAC Name3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine
SMILESClc1cccc(OCCCNCC2CCc3ccc(OCc4ccccc4)cc3O2)c1
InChIInChI=1S/C26H28ClNO3/c27-22-8-4-9-23(16-22)29-15-5-14-28-18-25-13-11-21-10-12-24(17-26(21)31-25)30-19-20-6-2-1-3-7-20/h1-4,6-10,12,16-17,25,28H,5,11,13-15,18-19H2
InChIKeySIWLXYFILXUBGJ-UHFFFAOYSA-N
XLogP5.67
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine (CID 10113997) is 3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine is Clc1cccc(OCCCNCC2CCc3ccc(OCc4ccccc4)cc3O2)c1.
What is the InChIKey of 3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine?
The InChIKey is SIWLXYFILXUBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO3/c27-22-8-4-9-23(16-22)29-15-5-14-28-18-25-13-11-21-10-12-24(17-26(21)31-25)30-19-20-6-2-1-3-7-20/h1-4,6-10,12,16-17,25,28H,5,11,13-15,18-19H2.
What are the key properties of 3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine?
3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine has a molecular weight of 437.97 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-N-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 10113997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).