3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide

C16H31N3O — CID 102725796

IUPAC3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CC(CN)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H31N3O/c1-12(2)18-16(20)10-14(11-17)19-9-5-7-13-6-3-4-8-15(13)19/h12-15H,3-11,17H2,1-2H3,(H,18,20)/t13-,14?,15-/m1/s1
InChIKeyOBHCMBREOJYYKS-GIJJTGMTSA-N
MW281.44 g/mol
LogP1.88
Rot. Bonds5

About 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide

3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide (PubChem CID 102725796) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide
PubChem CID102725796
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CC(CN)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H31N3O/c1-12(2)18-16(20)10-14(11-17)19-9-5-7-13-6-3-4-8-15(13)19/h12-15H,3-11,17H2,1-2H3,(H,18,20)/t13-,14?,15-/m1/s1
InChIKeyOBHCMBREOJYYKS-GIJJTGMTSA-N
XLogP1.88
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide?
The IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide (CID 102725796) is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide.
What is the SMILES notation for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide?
The canonical SMILES for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide is CC(C)NC(=O)CC(CN)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide?
The InChIKey is OBHCMBREOJYYKS-GIJJTGMTSA-N. The full InChI is InChI=1S/C16H31N3O/c1-12(2)18-16(20)10-14(11-17)19-9-5-7-13-6-3-4-8-15(13)19/h12-15H,3-11,17H2,1-2H3,(H,18,20)/t13-,14?,15-/m1/s1.
What are the key properties of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide?
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide has a molecular weight of 281.44 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide is sourced from PubChem (CID 102725796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).