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

C23H31NO2 — CID 73333528

IUPACN-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-3-phenylpropan-1-amine
SMILESCOc1cc2c(cc1C(C)NCCCc1ccccc1)CCC(C)(C)O2
InChIInChI=1S/C23H31NO2/c1-17(24-14-8-11-18-9-6-5-7-10-18)20-15-19-12-13-23(2,3)26-21(19)16-22(20)25-4/h5-7,9-10,15-17,24H,8,11-14H2,1-4H3
InChIKeyUVSWSOVZCNJYRC-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.08
Rot. Bonds7

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

N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-3-phenylpropan-1-amine (PubChem CID 73333528) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-3-phenylpropan-1-amine
PubChem CID73333528
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC NameN-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-3-phenylpropan-1-amine
SMILESCOc1cc2c(cc1C(C)NCCCc1ccccc1)CCC(C)(C)O2
InChIInChI=1S/C23H31NO2/c1-17(24-14-8-11-18-9-6-5-7-10-18)20-15-19-12-13-23(2,3)26-21(19)16-22(20)25-4/h5-7,9-10,15-17,24H,8,11-14H2,1-4H3
InChIKeyUVSWSOVZCNJYRC-UHFFFAOYSA-N
XLogP5.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.08
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]-3-phenylpropan-1-amine?
The IUPAC name of N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-3-phenylpropan-1-amine (CID 73333528) is N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-3-phenylpropan-1-amine is COc1cc2c(cc1C(C)NCCCc1ccccc1)CCC(C)(C)O2.
What is the InChIKey of N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-3-phenylpropan-1-amine?
The InChIKey is UVSWSOVZCNJYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-17(24-14-8-11-18-9-6-5-7-10-18)20-15-19-12-13-23(2,3)26-21(19)16-22(20)25-4/h5-7,9-10,15-17,24H,8,11-14H2,1-4H3.
What are the key properties of N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-3-phenylpropan-1-amine?
N-[1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethyl]-3-phenylpropan-1-amine has a molecular weight of 353.51 g/mol, XLogP of 5.08, 7 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]-3-phenylpropan-1-amine is sourced from PubChem (CID 73333528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).