N-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine

C16H21N3O — CID 81136589

IUPACN-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
SMILESCC1(C)CC(NCCn2ccnc2)c2ccccc2O1
InChIInChI=1S/C16H21N3O/c1-16(2)11-14(13-5-3-4-6-15(13)20-16)18-8-10-19-9-7-17-12-19/h3-7,9,12,14,18H,8,10-11H2,1-2H3
InChIKeyDTAHBPACHVZMGN-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.78
Rot. Bonds4

About N-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine

N-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine (PubChem CID 81136589) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound NameN-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
PubChem CID81136589
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine
SMILESCC1(C)CC(NCCn2ccnc2)c2ccccc2O1
InChIInChI=1S/C16H21N3O/c1-16(2)11-14(13-5-3-4-6-15(13)20-16)18-8-10-19-9-7-17-12-19/h3-7,9,12,14,18H,8,10-11H2,1-2H3
InChIKeyDTAHBPACHVZMGN-UHFFFAOYSA-N
XLogP2.78
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The IUPAC name of N-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine (CID 81136589) is N-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine.
What is the SMILES notation for N-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The canonical SMILES for N-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine is CC1(C)CC(NCCn2ccnc2)c2ccccc2O1.
What is the InChIKey of N-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine?
The InChIKey is DTAHBPACHVZMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2)11-14(13-5-3-4-6-15(13)20-16)18-8-10-19-9-7-17-12-19/h3-7,9,12,14,18H,8,10-11H2,1-2H3.
What are the key properties of N-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine?
N-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine has a molecular weight of 271.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-ylethyl)-2,2-dimethyl-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 81136589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).