(1S)-N-benzyl-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanamine

C21H25NO2 — CID 72547481

IUPAC(1S)-N-benzyl-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanamine
SMILESCOc1cc2c(cc1[C@H](C)NCc1ccccc1)C=CC(C)(C)O2
InChIInChI=1S/C21H25NO2/c1-15(22-14-16-8-6-5-7-9-16)18-12-17-10-11-21(2,3)24-19(17)13-20(18)23-4/h5-13,15,22H,14H2,1-4H3/t15-/m0/s1
InChIKeyYYHBOUVNIMWRMK-HNNXBMFYSA-N
MW323.44 g/mol
LogP4.73
Rot. Bonds5

About (1S)-N-benzyl-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanamine

(1S)-N-benzyl-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanamine (PubChem CID 72547481) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (1S)-N-benzyl-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-benzyl-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanamine
PubChem CID72547481
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(1S)-N-benzyl-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanamine
SMILESCOc1cc2c(cc1[C@H](C)NCc1ccccc1)C=CC(C)(C)O2
InChIInChI=1S/C21H25NO2/c1-15(22-14-16-8-6-5-7-9-16)18-12-17-10-11-21(2,3)24-19(17)13-20(18)23-4/h5-13,15,22H,14H2,1-4H3/t15-/m0/s1
InChIKeyYYHBOUVNIMWRMK-HNNXBMFYSA-N
XLogP4.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanamine?
The IUPAC name of (1S)-N-benzyl-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanamine (CID 72547481) is (1S)-N-benzyl-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanamine.
What is the SMILES notation for (1S)-N-benzyl-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanamine?
The canonical SMILES for (1S)-N-benzyl-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanamine is COc1cc2c(cc1[C@H](C)NCc1ccccc1)C=CC(C)(C)O2.
What is the InChIKey of (1S)-N-benzyl-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanamine?
The InChIKey is YYHBOUVNIMWRMK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-15(22-14-16-8-6-5-7-9-16)18-12-17-10-11-21(2,3)24-19(17)13-20(18)23-4/h5-13,15,22H,14H2,1-4H3/t15-/m0/s1.
What are the key properties of (1S)-N-benzyl-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanamine?
(1S)-N-benzyl-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanamine has a molecular weight of 323.44 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanamine is sourced from PubChem (CID 72547481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).