N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-1-tert-butylpiperidin-4-amine

C17H32N2O — CID 100901011

IUPACN-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-1-tert-butylpiperidin-4-amine
SMILESCC(C)(C)N1CCC(N[C@@H]2CCC[C@H]3OCC[C@@H]23)CC1
InChIInChI=1S/C17H32N2O/c1-17(2,3)19-10-7-13(8-11-19)18-15-5-4-6-16-14(15)9-12-20-16/h13-16,18H,4-12H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyMOINEFTZFLKOLB-ARFHVFGLSA-N
MW280.46 g/mol
LogP2.80
Rot. Bonds2

About N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-1-tert-butylpiperidin-4-amine

N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-1-tert-butylpiperidin-4-amine (PubChem CID 100901011) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-1-tert-butylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-1-tert-butylpiperidin-4-amine
PubChem CID100901011
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC NameN-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-1-tert-butylpiperidin-4-amine
SMILESCC(C)(C)N1CCC(N[C@@H]2CCC[C@H]3OCC[C@@H]23)CC1
InChIInChI=1S/C17H32N2O/c1-17(2,3)19-10-7-13(8-11-19)18-15-5-4-6-16-14(15)9-12-20-16/h13-16,18H,4-12H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyMOINEFTZFLKOLB-ARFHVFGLSA-N
XLogP2.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-1-tert-butylpiperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-N-(2-methylcyclopentyl)piperidin-4-amine
CID 65045786
N-(3-methylcyclopentyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 115728869
1-tert-butyl-N-cyclooctylpiperidin-4-amine
CID 54866557
1-tert-butyl-N-spiro[4.5]decan-8-ylpiperidin-4-amine
CID 114817492
1-tert-butyl-N-(4,4-dimethylcycloheptyl)piperidin-4-amine
CID 65083690
N-(cyclopentylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 115908118
(1-tert-butylpiperidin-4-yl)hydrazine
CID 21097250
tert-butyl N-[(4S,4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]carbamate
CID 160939669
1-tert-butyl-N-(1-iodo-2-methylpropan-2-yl)piperidin-4-amine
CID 134415057
N-(1-tert-butylpiperidin-4-yl)-1,4-dioxane-2-carboxamide
CID 47340962
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrrolidine-2-carboxamide
CID 119345577
4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine
CID 127909650

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-1-tert-butylpiperidin-4-amine?
The IUPAC name of N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-1-tert-butylpiperidin-4-amine (CID 100901011) is N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-1-tert-butylpiperidin-4-amine.
What is the SMILES notation for N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-1-tert-butylpiperidin-4-amine?
The canonical SMILES for N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-1-tert-butylpiperidin-4-amine is CC(C)(C)N1CCC(N[C@@H]2CCC[C@H]3OCC[C@@H]23)CC1.
What is the InChIKey of N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-1-tert-butylpiperidin-4-amine?
The InChIKey is MOINEFTZFLKOLB-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H32N2O/c1-17(2,3)19-10-7-13(8-11-19)18-15-5-4-6-16-14(15)9-12-20-16/h13-16,18H,4-12H2,1-3H3/t14-,15+,16+/m0/s1.
What are the key properties of N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-1-tert-butylpiperidin-4-amine?
N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-1-tert-butylpiperidin-4-amine has a molecular weight of 280.46 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-1-tert-butylpiperidin-4-amine is sourced from PubChem (CID 100901011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).