N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-4-phenylbutan-1-amine

C24H33NO2 — CID 73333529

IUPACN-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-4-phenylbutan-1-amine
SMILESCOc1cc2c(cc1C(C)NCCCCc1ccccc1)CCC(C)(C)O2
InChIInChI=1S/C24H33NO2/c1-18(25-15-9-8-12-19-10-6-5-7-11-19)21-16-20-13-14-24(2,3)27-22(20)17-23(21)26-4/h5-7,10-11,16-18,25H,8-9,12-15H2,1-4H3
InChIKeyNGLKZLMYVLMJIP-UHFFFAOYSA-N
MW367.53 g/mol
LogP5.47
Rot. Bonds8

About N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-4-phenylbutan-1-amine

N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-4-phenylbutan-1-amine (PubChem CID 73333529) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-4-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-4-phenylbutan-1-amine
PubChem CID73333529
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC NameN-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-4-phenylbutan-1-amine
SMILESCOc1cc2c(cc1C(C)NCCCCc1ccccc1)CCC(C)(C)O2
InChIInChI=1S/C24H33NO2/c1-18(25-15-9-8-12-19-10-6-5-7-11-19)21-16-20-13-14-24(2,3)27-22(20)17-23(21)26-4/h5-7,10-11,16-18,25H,8-9,12-15H2,1-4H3
InChIKeyNGLKZLMYVLMJIP-UHFFFAOYSA-N
XLogP5.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-4-phenylbutan-1-amine?
The IUPAC name of N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-4-phenylbutan-1-amine (CID 73333529) is N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-4-phenylbutan-1-amine.
What is the SMILES notation for N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-4-phenylbutan-1-amine?
The canonical SMILES for N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-4-phenylbutan-1-amine is COc1cc2c(cc1C(C)NCCCCc1ccccc1)CCC(C)(C)O2.
What is the InChIKey of N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-4-phenylbutan-1-amine?
The InChIKey is NGLKZLMYVLMJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO2/c1-18(25-15-9-8-12-19-10-6-5-7-11-19)21-16-20-13-14-24(2,3)27-22(20)17-23(21)26-4/h5-7,10-11,16-18,25H,8-9,12-15H2,1-4H3.
What are the key properties of N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-4-phenylbutan-1-amine?
N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-4-phenylbutan-1-amine has a molecular weight of 367.53 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-4-phenylbutan-1-amine is sourced from PubChem (CID 73333529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).