methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propanoate

C15H21NO3 — CID 81137020

IUPACmethyl 3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propanoate
SMILESCOC(=O)CCNC1CC(C)(C)Oc2ccccc21
InChIInChI=1S/C15H21NO3/c1-15(2)10-12(16-9-8-14(17)18-3)11-6-4-5-7-13(11)19-15/h4-7,12,16H,8-10H2,1-3H3
InChIKeyDOSFVIXWACVQAT-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.44
Rot. Bonds4

About methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propanoate

methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propanoate (PubChem CID 81137020) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propanoate
PubChem CID81137020
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propanoate
SMILESCOC(=O)CCNC1CC(C)(C)Oc2ccccc21
InChIInChI=1S/C15H21NO3/c1-15(2)10-12(16-9-8-14(17)18-3)11-6-4-5-7-13(11)19-15/h4-7,12,16H,8-10H2,1-3H3
InChIKeyDOSFVIXWACVQAT-UHFFFAOYSA-N
XLogP2.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CI-923
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CID 233009
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CID 767062
4-(cyclohexylamino)-2H-chromen-2-one
CID 2048744
3-Amino-4-(butylamino)-2H-1-benzopyran-2-one
CID 42998
2-(2-Methoxyphenyl)piperidine
CID 3543178
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CID 15338705

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propanoate?
The IUPAC name of methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propanoate (CID 81137020) is methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propanoate is COC(=O)CCNC1CC(C)(C)Oc2ccccc21.
What is the InChIKey of methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propanoate?
The InChIKey is DOSFVIXWACVQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2)10-12(16-9-8-14(17)18-3)11-6-4-5-7-13(11)19-15/h4-7,12,16H,8-10H2,1-3H3.
What are the key properties of methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propanoate?
methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propanoate has a molecular weight of 263.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]propanoate is sourced from PubChem (CID 81137020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).