6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

C16H18N2O2S — CID 61434094

IUPAC6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESNc1cc2c(cc1N(Cc1ccsc1)C1CC1)OCCO2
InChIInChI=1S/C16H18N2O2S/c17-13-7-15-16(20-5-4-19-15)8-14(13)18(12-1-2-12)9-11-3-6-21-10-11/h3,6-8,10,12H,1-2,4-5,9,17H2
InChIKeyQAGMFFSUILGOAN-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.27
Rot. Bonds4

About 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 61434094) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID61434094
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESNc1cc2c(cc1N(Cc1ccsc1)C1CC1)OCCO2
InChIInChI=1S/C16H18N2O2S/c17-13-7-15-16(20-5-4-19-15)8-14(13)18(12-1-2-12)9-11-3-6-21-10-11/h3,6-8,10,12H,1-2,4-5,9,17H2
InChIKeyQAGMFFSUILGOAN-UHFFFAOYSA-N
XLogP3.27
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-cyclopropyl-4-fluoro-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 61434045
4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 55135535
3-N-cyclopropyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 61433428
8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine
CID 103137550
3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43646266
6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
CID 116796613
6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine
CID 61433524
2-N-cyclopropyl-4-methyl-2-N-(thiophen-3-ylmethyl)pyridine-2,5-diamine
CID 79173041
2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 61438876
2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol
CID 61434075
2-(2-aminoethyl)-5-bromo-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline
CID 63785701
4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline
CID 63368575

Frequently Asked Questions

What is the IUPAC name of 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 61434094) is 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is Nc1cc2c(cc1N(Cc1ccsc1)C1CC1)OCCO2.
What is the InChIKey of 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is QAGMFFSUILGOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c17-13-7-15-16(20-5-4-19-15)8-14(13)18(12-1-2-12)9-11-3-6-21-10-11/h3,6-8,10,12H,1-2,4-5,9,17H2.
What are the key properties of 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 302.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 61434094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).