N-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-nonylaniline

C24H35NO3 — CID 138519624

IUPACN-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-nonylaniline
SMILESCCCCCCCCCN(CC1=CC2OCOC2C=C1)c1ccc(OC)cc1
InChIInChI=1S/C24H35NO3/c1-3-4-5-6-7-8-9-16-25(21-11-13-22(26-2)14-12-21)18-20-10-15-23-24(17-20)28-19-27-23/h10-15,17,23-24H,3-9,16,18-19H2,1-2H3
InChIKeyMKOBHHCOBDLDCW-UHFFFAOYSA-N
MW385.55 g/mol
LogP5.49
Rot. Bonds12

About N-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-nonylaniline

N-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-nonylaniline (PubChem CID 138519624) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is N-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-nonylaniline.

Molecular Properties

Compound NameN-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-nonylaniline
PubChem CID138519624
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC NameN-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-nonylaniline
SMILESCCCCCCCCCN(CC1=CC2OCOC2C=C1)c1ccc(OC)cc1
InChIInChI=1S/C24H35NO3/c1-3-4-5-6-7-8-9-16-25(21-11-13-22(26-2)14-12-21)18-20-10-15-23-24(17-20)28-19-27-23/h10-15,17,23-24H,3-9,16,18-19H2,1-2H3
InChIKeyMKOBHHCOBDLDCW-UHFFFAOYSA-N
XLogP5.49
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-nonylaniline?
The IUPAC name of N-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-nonylaniline (CID 138519624) is N-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-nonylaniline.
What is the SMILES notation for N-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-nonylaniline?
The canonical SMILES for N-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-nonylaniline is CCCCCCCCCN(CC1=CC2OCOC2C=C1)c1ccc(OC)cc1.
What is the InChIKey of N-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-nonylaniline?
The InChIKey is MKOBHHCOBDLDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3/c1-3-4-5-6-7-8-9-16-25(21-11-13-22(26-2)14-12-21)18-20-10-15-23-24(17-20)28-19-27-23/h10-15,17,23-24H,3-9,16,18-19H2,1-2H3.
What are the key properties of N-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-nonylaniline?
N-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-nonylaniline has a molecular weight of 385.55 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3a,7a-dihydro-1,3-benzodioxol-5-ylmethyl)-4-methoxy-N-nonylaniline is sourced from PubChem (CID 138519624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).