N-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine

C31H39NO2 — CID 56975749

IUPACN-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCOc1ccc(C2c3ccccc3OCC2c2ccccc2)cc1
InChIInChI=1S/C31H39NO2/c1-3-5-20-32(21-6-4-2)22-23-33-27-18-16-26(17-19-27)31-28-14-10-11-15-30(28)34-24-29(31)25-12-8-7-9-13-25/h7-19,29,31H,3-6,20-24H2,1-2H3
InChIKeyBJVRTHXBLVDWLO-UHFFFAOYSA-N
MW457.66 g/mol
LogP7.28
Rot. Bonds12

About N-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine

N-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine (PubChem CID 56975749) has the molecular formula C31H39NO2 and a molecular weight of 457.66 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine
PubChem CID56975749
Molecular FormulaC31H39NO2
Molecular Weight457.66 g/mol
Exact Mass457.30
IUPAC NameN-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCOc1ccc(C2c3ccccc3OCC2c2ccccc2)cc1
InChIInChI=1S/C31H39NO2/c1-3-5-20-32(21-6-4-2)22-23-33-27-18-16-26(17-19-27)31-28-14-10-11-15-30(28)34-24-29(31)25-12-8-7-9-13-25/h7-19,29,31H,3-6,20-24H2,1-2H3
InChIKeyBJVRTHXBLVDWLO-UHFFFAOYSA-N
XLogP7.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine?
The IUPAC name of N-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine (CID 56975749) is N-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine is CCCCN(CCCC)CCOc1ccc(C2c3ccccc3OCC2c2ccccc2)cc1.
What is the InChIKey of N-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine?
The InChIKey is BJVRTHXBLVDWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO2/c1-3-5-20-32(21-6-4-2)22-23-33-27-18-16-26(17-19-27)31-28-14-10-11-15-30(28)34-24-29(31)25-12-8-7-9-13-25/h7-19,29,31H,3-6,20-24H2,1-2H3.
What are the key properties of N-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine?
N-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine has a molecular weight of 457.66 g/mol, XLogP of 7.28, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine is sourced from PubChem (CID 56975749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).