N-[[3-[(cyclopropylamino)methyl]oxan-3-yl]methyl]-N,4-dimethylaniline

C18H28N2O — CID 63739621

IUPACN-[[3-[(cyclopropylamino)methyl]oxan-3-yl]methyl]-N,4-dimethylaniline
SMILESCc1ccc(N(C)CC2(CNC3CC3)CCCOC2)cc1
InChIInChI=1S/C18H28N2O/c1-15-4-8-17(9-5-15)20(2)13-18(10-3-11-21-14-18)12-19-16-6-7-16/h4-5,8-9,16,19H,3,6-7,10-14H2,1-2H3
InChIKeyDYQKOSBMQTVHSG-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.98
Rot. Bonds6

About N-[[3-[(cyclopropylamino)methyl]oxan-3-yl]methyl]-N,4-dimethylaniline

N-[[3-[(cyclopropylamino)methyl]oxan-3-yl]methyl]-N,4-dimethylaniline (PubChem CID 63739621) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is N-[[3-[(cyclopropylamino)methyl]oxan-3-yl]methyl]-N,4-dimethylaniline.

Molecular Properties

Compound NameN-[[3-[(cyclopropylamino)methyl]oxan-3-yl]methyl]-N,4-dimethylaniline
PubChem CID63739621
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC NameN-[[3-[(cyclopropylamino)methyl]oxan-3-yl]methyl]-N,4-dimethylaniline
SMILESCc1ccc(N(C)CC2(CNC3CC3)CCCOC2)cc1
InChIInChI=1S/C18H28N2O/c1-15-4-8-17(9-5-15)20(2)13-18(10-3-11-21-14-18)12-19-16-6-7-16/h4-5,8-9,16,19H,3,6-7,10-14H2,1-2H3
InChIKeyDYQKOSBMQTVHSG-UHFFFAOYSA-N
XLogP2.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(cyclopropylamino)methyl]oxan-3-yl]methyl]-N,4-dimethylaniline?
The IUPAC name of N-[[3-[(cyclopropylamino)methyl]oxan-3-yl]methyl]-N,4-dimethylaniline (CID 63739621) is N-[[3-[(cyclopropylamino)methyl]oxan-3-yl]methyl]-N,4-dimethylaniline.
What is the SMILES notation for N-[[3-[(cyclopropylamino)methyl]oxan-3-yl]methyl]-N,4-dimethylaniline?
The canonical SMILES for N-[[3-[(cyclopropylamino)methyl]oxan-3-yl]methyl]-N,4-dimethylaniline is Cc1ccc(N(C)CC2(CNC3CC3)CCCOC2)cc1.
What is the InChIKey of N-[[3-[(cyclopropylamino)methyl]oxan-3-yl]methyl]-N,4-dimethylaniline?
The InChIKey is DYQKOSBMQTVHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-15-4-8-17(9-5-15)20(2)13-18(10-3-11-21-14-18)12-19-16-6-7-16/h4-5,8-9,16,19H,3,6-7,10-14H2,1-2H3.
What are the key properties of N-[[3-[(cyclopropylamino)methyl]oxan-3-yl]methyl]-N,4-dimethylaniline?
N-[[3-[(cyclopropylamino)methyl]oxan-3-yl]methyl]-N,4-dimethylaniline has a molecular weight of 288.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(cyclopropylamino)methyl]oxan-3-yl]methyl]-N,4-dimethylaniline is sourced from PubChem (CID 63739621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).