(2S,3S)-2-phenyl-3-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-1-amine

C23H30N2O — CID 67585248

IUPAC(2S,3S)-2-phenyl-3-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-1-amine
SMILESCC(C)c1cc2c(c(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c1)OCC2
InChIInChI=1S/C23H30N2O/c1-16(2)20-14-19-10-12-26-23(19)21(15-20)13-18-9-6-11-25(24)22(18)17-7-4-3-5-8-17/h3-5,7-8,14-16,18,22H,6,9-13,24H2,1-2H3/t18-,22+/m0/s1
InChIKeyUMHHARIWDZZQBL-PGRDOPGGSA-N
MW350.51 g/mol
LogP4.61
Rot. Bonds4

About (2S,3S)-2-phenyl-3-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-1-amine

(2S,3S)-2-phenyl-3-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-1-amine (PubChem CID 67585248) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is (2S,3S)-2-phenyl-3-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-1-amine.

Molecular Properties

Compound Name(2S,3S)-2-phenyl-3-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-1-amine
PubChem CID67585248
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name(2S,3S)-2-phenyl-3-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-1-amine
SMILESCC(C)c1cc2c(c(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c1)OCC2
InChIInChI=1S/C23H30N2O/c1-16(2)20-14-19-10-12-26-23(19)21(15-20)13-18-9-6-11-25(24)22(18)17-7-4-3-5-8-17/h3-5,7-8,14-16,18,22H,6,9-13,24H2,1-2H3/t18-,22+/m0/s1
InChIKeyUMHHARIWDZZQBL-PGRDOPGGSA-N
XLogP4.61
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine
CID 67585503
(2S,3S)-3-[(5-methylsulfinyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
CID 67586200
(2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride
CID 159014334
(3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine
CID 67585232
(2R,3S)-3-benzyl-2-phenylpiperidin-1-amine
CID 152692298
(2S,3S)-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-phenylpiperidin-1-amine;hydrochloride
CID 67586192
7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride
CID 172724889
7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 67584556
(2S,3S)-2-phenyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-1-amine
CID 69239676
3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one
CID 150999414
2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride
CID 172722423
N-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide
CID 67851355

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-phenyl-3-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-1-amine?
The IUPAC name of (2S,3S)-2-phenyl-3-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-1-amine (CID 67585248) is (2S,3S)-2-phenyl-3-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-1-amine.
What is the SMILES notation for (2S,3S)-2-phenyl-3-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-1-amine?
The canonical SMILES for (2S,3S)-2-phenyl-3-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-1-amine is CC(C)c1cc2c(c(C[C@@H]3CCCN(N)[C@@H]3c3ccccc3)c1)OCC2.
What is the InChIKey of (2S,3S)-2-phenyl-3-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-1-amine?
The InChIKey is UMHHARIWDZZQBL-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H30N2O/c1-16(2)20-14-19-10-12-26-23(19)21(15-20)13-18-9-6-11-25(24)22(18)17-7-4-3-5-8-17/h3-5,7-8,14-16,18,22H,6,9-13,24H2,1-2H3/t18-,22+/m0/s1.
What are the key properties of (2S,3S)-2-phenyl-3-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-1-amine?
(2S,3S)-2-phenyl-3-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-1-amine has a molecular weight of 350.51 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-phenyl-3-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-1-amine is sourced from PubChem (CID 67585248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).