3-(1,2-dihydroacenaphthylen-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine

C20H27N — CID 114939848

IUPAC3-(1,2-dihydroacenaphthylen-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCC(C)(C)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C20H27N/c1-14(2)21-13-12-20(3,4)18-11-10-16-9-8-15-6-5-7-17(18)19(15)16/h5-7,10-11,14,21H,8-9,12-13H2,1-4H3
InChIKeyAHABRDGCPUXRBA-UHFFFAOYSA-N
MW281.44 g/mol
LogP4.60
Rot. Bonds5

About 3-(1,2-dihydroacenaphthylen-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine

3-(1,2-dihydroacenaphthylen-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine (PubChem CID 114939848) has the molecular formula C20H27N and a molecular weight of 281.44 g/mol. Its IUPAC name is 3-(1,2-dihydroacenaphthylen-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name3-(1,2-dihydroacenaphthylen-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine
PubChem CID114939848
Molecular FormulaC20H27N
Molecular Weight281.44 g/mol
Exact Mass281.21
IUPAC Name3-(1,2-dihydroacenaphthylen-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCC(C)(C)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C20H27N/c1-14(2)21-13-12-20(3,4)18-11-10-16-9-8-15-6-5-7-17(18)19(15)16/h5-7,10-11,14,21H,8-9,12-13H2,1-4H3
InChIKeyAHABRDGCPUXRBA-UHFFFAOYSA-N
XLogP4.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroacenaphthylen-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 3-(1,2-dihydroacenaphthylen-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine (CID 114939848) is 3-(1,2-dihydroacenaphthylen-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 3-(1,2-dihydroacenaphthylen-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 3-(1,2-dihydroacenaphthylen-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine is CC(C)NCCC(C)(C)c1ccc2c3c(cccc13)CC2.
What is the InChIKey of 3-(1,2-dihydroacenaphthylen-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine?
The InChIKey is AHABRDGCPUXRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N/c1-14(2)21-13-12-20(3,4)18-11-10-16-9-8-15-6-5-7-17(18)19(15)16/h5-7,10-11,14,21H,8-9,12-13H2,1-4H3.
What are the key properties of 3-(1,2-dihydroacenaphthylen-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine?
3-(1,2-dihydroacenaphthylen-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine has a molecular weight of 281.44 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroacenaphthylen-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 114939848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).