4-(azepan-1-yl)-5,6-dimethyl-3,4-dihydro-2H-chromen-3-amine

C17H26N2O — CID 82626168

IUPAC4-(azepan-1-yl)-5,6-dimethyl-3,4-dihydro-2H-chromen-3-amine
SMILESCc1ccc2c(c1C)C(N1CCCCCC1)C(N)CO2
InChIInChI=1S/C17H26N2O/c1-12-7-8-15-16(13(12)2)17(14(18)11-20-15)19-9-5-3-4-6-10-19/h7-8,14,17H,3-6,9-11,18H2,1-2H3
InChIKeyMPWDVRKURQBTFO-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.94
Rot. Bonds1

About 4-(azepan-1-yl)-5,6-dimethyl-3,4-dihydro-2H-chromen-3-amine

4-(azepan-1-yl)-5,6-dimethyl-3,4-dihydro-2H-chromen-3-amine (PubChem CID 82626168) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-(azepan-1-yl)-5,6-dimethyl-3,4-dihydro-2H-chromen-3-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-5,6-dimethyl-3,4-dihydro-2H-chromen-3-amine
PubChem CID82626168
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name4-(azepan-1-yl)-5,6-dimethyl-3,4-dihydro-2H-chromen-3-amine
SMILESCc1ccc2c(c1C)C(N1CCCCCC1)C(N)CO2
InChIInChI=1S/C17H26N2O/c1-12-7-8-15-16(13(12)2)17(14(18)11-20-15)19-9-5-3-4-6-10-19/h7-8,14,17H,3-6,9-11,18H2,1-2H3
InChIKeyMPWDVRKURQBTFO-UHFFFAOYSA-N
XLogP2.94
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-5,6-dimethyl-3,4-dihydro-2H-chromen-3-amine?
The IUPAC name of 4-(azepan-1-yl)-5,6-dimethyl-3,4-dihydro-2H-chromen-3-amine (CID 82626168) is 4-(azepan-1-yl)-5,6-dimethyl-3,4-dihydro-2H-chromen-3-amine.
What is the SMILES notation for 4-(azepan-1-yl)-5,6-dimethyl-3,4-dihydro-2H-chromen-3-amine?
The canonical SMILES for 4-(azepan-1-yl)-5,6-dimethyl-3,4-dihydro-2H-chromen-3-amine is Cc1ccc2c(c1C)C(N1CCCCCC1)C(N)CO2.
What is the InChIKey of 4-(azepan-1-yl)-5,6-dimethyl-3,4-dihydro-2H-chromen-3-amine?
The InChIKey is MPWDVRKURQBTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-12-7-8-15-16(13(12)2)17(14(18)11-20-15)19-9-5-3-4-6-10-19/h7-8,14,17H,3-6,9-11,18H2,1-2H3.
What are the key properties of 4-(azepan-1-yl)-5,6-dimethyl-3,4-dihydro-2H-chromen-3-amine?
4-(azepan-1-yl)-5,6-dimethyl-3,4-dihydro-2H-chromen-3-amine has a molecular weight of 274.41 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-5,6-dimethyl-3,4-dihydro-2H-chromen-3-amine is sourced from PubChem (CID 82626168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).