N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline

C16H22N2O — CID 62064398

IUPACN-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline
SMILESC1=COC(CNc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C16H22N2O/c1-4-12-19-16(5-1)13-17-14-6-8-15(9-7-14)18-10-2-3-11-18/h4,6-9,12,16-17H,1-3,5,10-11,13H2
InChIKeyHJMCIIYFBPZWBR-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.39
Rot. Bonds4

About N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline (PubChem CID 62064398) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline
PubChem CID62064398
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline
SMILESC1=COC(CNc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C16H22N2O/c1-4-12-19-16(5-1)13-17-14-6-8-15(9-7-14)18-10-2-3-11-18/h4,6-9,12,16-17H,1-3,5,10-11,13H2
InChIKeyHJMCIIYFBPZWBR-UHFFFAOYSA-N
XLogP3.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline?
The IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline (CID 62064398) is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline?
The canonical SMILES for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline is C1=COC(CNc2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline?
The InChIKey is HJMCIIYFBPZWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-12-19-16(5-1)13-17-14-6-8-15(9-7-14)18-10-2-3-11-18/h4,6-9,12,16-17H,1-3,5,10-11,13H2.
What are the key properties of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline?
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline has a molecular weight of 258.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 62064398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).