N-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine

C38H45NO3 — CID 18800928

IUPACN-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCOc1ccc(C2c3ccc(OCc4ccccc4)cc3OCC2c2ccccc2)cc1
InChIInChI=1S/C38H45NO3/c1-3-5-23-39(24-6-4-2)25-26-40-33-19-17-32(18-20-33)38-35-22-21-34(41-28-30-13-9-7-10-14-30)27-37(35)42-29-36(38)31-15-11-8-12-16-31/h7-22,27,36,38H,3-6,23-26,28-29H2,1-2H3
InChIKeyHOJRGYBXHNAXSG-UHFFFAOYSA-N
MW563.78 g/mol
LogP8.85
Rot. Bonds15

About N-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine

N-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine (PubChem CID 18800928) has the molecular formula C38H45NO3 and a molecular weight of 563.78 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine
PubChem CID18800928
Molecular FormulaC38H45NO3
Molecular Weight563.78 g/mol
Exact Mass563.34
IUPAC NameN-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine
SMILESCCCCN(CCCC)CCOc1ccc(C2c3ccc(OCc4ccccc4)cc3OCC2c2ccccc2)cc1
InChIInChI=1S/C38H45NO3/c1-3-5-23-39(24-6-4-2)25-26-40-33-19-17-32(18-20-33)38-35-22-21-34(41-28-30-13-9-7-10-14-30)27-37(35)42-29-36(38)31-15-11-8-12-16-31/h7-22,27,36,38H,3-6,23-26,28-29H2,1-2H3
InChIKeyHOJRGYBXHNAXSG-UHFFFAOYSA-N
XLogP8.85
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine?
The IUPAC name of N-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine (CID 18800928) is N-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-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-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine is CCCCN(CCCC)CCOc1ccc(C2c3ccc(OCc4ccccc4)cc3OCC2c2ccccc2)cc1.
What is the InChIKey of N-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine?
The InChIKey is HOJRGYBXHNAXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45NO3/c1-3-5-23-39(24-6-4-2)25-26-40-33-19-17-32(18-20-33)38-35-22-21-34(41-28-30-13-9-7-10-14-30)27-37(35)42-29-36(38)31-15-11-8-12-16-31/h7-22,27,36,38H,3-6,23-26,28-29H2,1-2H3.
What are the key properties of N-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine?
N-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine has a molecular weight of 563.78 g/mol, XLogP of 8.85, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine is sourced from PubChem (CID 18800928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).