N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline

C18H20N2O3 — CID 755929

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline
SMILESc1cc2c(cc1CNc1ccc(N3CCOCC3)cc1)OCO2
InChIInChI=1S/C18H20N2O3/c1-6-17-18(23-13-22-17)11-14(1)12-19-15-2-4-16(5-3-15)20-7-9-21-10-8-20/h1-6,11,19H,7-10,12-13H2
InChIKeyUKYICVXNALXDEN-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.86
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline

N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline (PubChem CID 755929) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline
PubChem CID755929
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline
SMILESc1cc2c(cc1CNc1ccc(N3CCOCC3)cc1)OCO2
InChIInChI=1S/C18H20N2O3/c1-6-17-18(23-13-22-17)11-14(1)12-19-15-2-4-16(5-3-15)20-7-9-21-10-8-20/h1-6,11,19H,7-10,12-13H2
InChIKeyUKYICVXNALXDEN-UHFFFAOYSA-N
XLogP2.86
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 39447919
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline
CID 19644583
5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid
CID 667343
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide
CID 108998857
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 8530919
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 112912254
3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 55455008
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108985031
4-N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylpyrimidine-4,5-diamine
CID 22542508
[4-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]-morpholin-4-ylmethanone
CID 109206408
N-(1,3-benzodioxol-5-ylmethyl)-2-morpholin-4-ylethanamine
CID 4719981
N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide
CID 43816680

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline (CID 755929) is N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline is c1cc2c(cc1CNc1ccc(N3CCOCC3)cc1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline?
The InChIKey is UKYICVXNALXDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-6-17-18(23-13-22-17)11-14(1)12-19-15-2-4-16(5-3-15)20-7-9-21-10-8-20/h1-6,11,19H,7-10,12-13H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline?
N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline has a molecular weight of 312.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline is sourced from PubChem (CID 755929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).