N-[(2,3-dimethylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine

C18H28N2O — CID 16730430

IUPACN-[(2,3-dimethylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
SMILESCc1cccc(CN(C2CCOCC2)C2CCNC2)c1C
InChIInChI=1S/C18H28N2O/c1-14-4-3-5-16(15(14)2)13-20(18-6-9-19-12-18)17-7-10-21-11-8-17/h3-5,17-19H,6-13H2,1-2H3
InChIKeyBGSBHLAICAANSC-UHFFFAOYSA-N
MW288.43 g/mol
LogP2.65
Rot. Bonds4

About N-[(2,3-dimethylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine

N-[(2,3-dimethylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine (PubChem CID 16730430) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
PubChem CID16730430
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC NameN-[(2,3-dimethylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
SMILESCc1cccc(CN(C2CCOCC2)C2CCNC2)c1C
InChIInChI=1S/C18H28N2O/c1-14-4-3-5-16(15(14)2)13-20(18-6-9-19-12-18)17-7-10-21-11-8-17/h3-5,17-19H,6-13H2,1-2H3
InChIKeyBGSBHLAICAANSC-UHFFFAOYSA-N
XLogP2.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
The IUPAC name of N-[(2,3-dimethylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine (CID 16730430) is N-[(2,3-dimethylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for N-[(2,3-dimethylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
The canonical SMILES for N-[(2,3-dimethylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine is Cc1cccc(CN(C2CCOCC2)C2CCNC2)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
The InChIKey is BGSBHLAICAANSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-14-4-3-5-16(15(14)2)13-20(18-6-9-19-12-18)17-7-10-21-11-8-17/h3-5,17-19H,6-13H2,1-2H3.
What are the key properties of N-[(2,3-dimethylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
N-[(2,3-dimethylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine has a molecular weight of 288.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 16730430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).