(3R)-N-[(1-methanidyl-2,3-dihydro-1H-indol-1-ium-4-yl)methyl]oxolan-3-amine

C14H20N2O — CID 166016911

IUPAC(3R)-N-[(1-methanidyl-2,3-dihydro-1H-indol-1-ium-4-yl)methyl]oxolan-3-amine
SMILES[CH2-][NH+]1CCc2c(CN[C@@H]3CCOC3)cccc21
InChIInChI=1S/C14H20N2O/c1-16-7-5-13-11(3-2-4-14(13)16)9-15-12-6-8-17-10-12/h2-4,12,15-16H,1,5-10H2/t12-/m1/s1
InChIKeyUCXTZOKEIFQCKZ-GFCCVEGCSA-N
MW232.33 g/mol
LogP0.43
Rot. Bonds3

About (3R)-N-[(1-methanidyl-2,3-dihydro-1H-indol-1-ium-4-yl)methyl]oxolan-3-amine

(3R)-N-[(1-methanidyl-2,3-dihydro-1H-indol-1-ium-4-yl)methyl]oxolan-3-amine (PubChem CID 166016911) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (3R)-N-[(1-methanidyl-2,3-dihydro-1H-indol-1-ium-4-yl)methyl]oxolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[(1-methanidyl-2,3-dihydro-1H-indol-1-ium-4-yl)methyl]oxolan-3-amine
PubChem CID166016911
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(3R)-N-[(1-methanidyl-2,3-dihydro-1H-indol-1-ium-4-yl)methyl]oxolan-3-amine
SMILES[CH2-][NH+]1CCc2c(CN[C@@H]3CCOC3)cccc21
InChIInChI=1S/C14H20N2O/c1-16-7-5-13-11(3-2-4-14(13)16)9-15-12-6-8-17-10-12/h2-4,12,15-16H,1,5-10H2/t12-/m1/s1
InChIKeyUCXTZOKEIFQCKZ-GFCCVEGCSA-N
XLogP0.43
TPSA25.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R)-N-[(1-methanidyl-2,3-dihydro-1H-indol-1-ium-4-yl)methyl]oxolan-3-amine with MolForge

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)oxolan-3-amine
CID 63335644
2-chloro-6-[(oxolan-3-ylamino)methyl]phenol
CID 112554992
2-[(oxolan-3-ylamino)methyl]benzoic acid
CID 103258434
N-[(2-bromophenyl)methyl]oxan-3-amine
CID 63360139
N-(1H-indazol-7-ylmethyl)oxolan-3-amine
CID 115910621
N-[(4-bromo-2-chlorophenyl)methyl]oxolan-3-amine
CID 115688940
N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine
CID 63360334
N-[(3-ethoxy-2-methoxyphenyl)methyl]oxolan-3-amine
CID 80713225
methyl 2-[(oxolan-3-ylamino)methyl]benzoate
CID 80716904
N-[(2,3-dichlorophenyl)methyl]oxan-4-amine
CID 43609707
N-[(4-chlorothiophen-3-yl)methyl]oxolan-3-amine
CID 126997872
N-[[3-(trifluoromethyl)phenyl]methyl]oxolan-3-amine
CID 63331563

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1-methanidyl-2,3-dihydro-1H-indol-1-ium-4-yl)methyl]oxolan-3-amine?
The IUPAC name of (3R)-N-[(1-methanidyl-2,3-dihydro-1H-indol-1-ium-4-yl)methyl]oxolan-3-amine (CID 166016911) is (3R)-N-[(1-methanidyl-2,3-dihydro-1H-indol-1-ium-4-yl)methyl]oxolan-3-amine.
What is the SMILES notation for (3R)-N-[(1-methanidyl-2,3-dihydro-1H-indol-1-ium-4-yl)methyl]oxolan-3-amine?
The canonical SMILES for (3R)-N-[(1-methanidyl-2,3-dihydro-1H-indol-1-ium-4-yl)methyl]oxolan-3-amine is [CH2-][NH+]1CCc2c(CN[C@@H]3CCOC3)cccc21.
What is the InChIKey of (3R)-N-[(1-methanidyl-2,3-dihydro-1H-indol-1-ium-4-yl)methyl]oxolan-3-amine?
The InChIKey is UCXTZOKEIFQCKZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2O/c1-16-7-5-13-11(3-2-4-14(13)16)9-15-12-6-8-17-10-12/h2-4,12,15-16H,1,5-10H2/t12-/m1/s1.
What are the key properties of (3R)-N-[(1-methanidyl-2,3-dihydro-1H-indol-1-ium-4-yl)methyl]oxolan-3-amine?
(3R)-N-[(1-methanidyl-2,3-dihydro-1H-indol-1-ium-4-yl)methyl]oxolan-3-amine has a molecular weight of 232.33 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1-methanidyl-2,3-dihydro-1H-indol-1-ium-4-yl)methyl]oxolan-3-amine is sourced from PubChem (CID 166016911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).