2,2-dimethyl-N-[(1-propan-2-yltriazol-4-yl)methyl]-3,4-dihydrochromen-4-amine

C17H24N4O — CID 126804261

IUPAC2,2-dimethyl-N-[(1-propan-2-yltriazol-4-yl)methyl]-3,4-dihydrochromen-4-amine
SMILESCC(C)n1cc(CNC2CC(C)(C)Oc3ccccc32)nn1
InChIInChI=1S/C17H24N4O/c1-12(2)21-11-13(19-20-21)10-18-15-9-17(3,4)22-16-8-6-5-7-14(15)16/h5-8,11-12,15,18H,9-10H2,1-4H3
InChIKeyLBFWUSHVMGPXOF-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.25
Rot. Bonds4

About 2,2-dimethyl-N-[(1-propan-2-yltriazol-4-yl)methyl]-3,4-dihydrochromen-4-amine

2,2-dimethyl-N-[(1-propan-2-yltriazol-4-yl)methyl]-3,4-dihydrochromen-4-amine (PubChem CID 126804261) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(1-propan-2-yltriazol-4-yl)methyl]-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-[(1-propan-2-yltriazol-4-yl)methyl]-3,4-dihydrochromen-4-amine
PubChem CID126804261
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name2,2-dimethyl-N-[(1-propan-2-yltriazol-4-yl)methyl]-3,4-dihydrochromen-4-amine
SMILESCC(C)n1cc(CNC2CC(C)(C)Oc3ccccc32)nn1
InChIInChI=1S/C17H24N4O/c1-12(2)21-11-13(19-20-21)10-18-15-9-17(3,4)22-16-8-6-5-7-14(15)16/h5-8,11-12,15,18H,9-10H2,1-4H3
InChIKeyLBFWUSHVMGPXOF-UHFFFAOYSA-N
XLogP3.25
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(1-propan-2-yltriazol-4-yl)methyl]-3,4-dihydrochromen-4-amine?
The IUPAC name of 2,2-dimethyl-N-[(1-propan-2-yltriazol-4-yl)methyl]-3,4-dihydrochromen-4-amine (CID 126804261) is 2,2-dimethyl-N-[(1-propan-2-yltriazol-4-yl)methyl]-3,4-dihydrochromen-4-amine.
What is the SMILES notation for 2,2-dimethyl-N-[(1-propan-2-yltriazol-4-yl)methyl]-3,4-dihydrochromen-4-amine?
The canonical SMILES for 2,2-dimethyl-N-[(1-propan-2-yltriazol-4-yl)methyl]-3,4-dihydrochromen-4-amine is CC(C)n1cc(CNC2CC(C)(C)Oc3ccccc32)nn1.
What is the InChIKey of 2,2-dimethyl-N-[(1-propan-2-yltriazol-4-yl)methyl]-3,4-dihydrochromen-4-amine?
The InChIKey is LBFWUSHVMGPXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-12(2)21-11-13(19-20-21)10-18-15-9-17(3,4)22-16-8-6-5-7-14(15)16/h5-8,11-12,15,18H,9-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-N-[(1-propan-2-yltriazol-4-yl)methyl]-3,4-dihydrochromen-4-amine?
2,2-dimethyl-N-[(1-propan-2-yltriazol-4-yl)methyl]-3,4-dihydrochromen-4-amine has a molecular weight of 300.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(1-propan-2-yltriazol-4-yl)methyl]-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 126804261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).