4-[2-[[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]amino]ethoxy]-2-N-ethylbenzene-1,2-diamine

C19H31N3O2 — CID 144774749

IUPAC4-[2-[[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]amino]ethoxy]-2-N-ethylbenzene-1,2-diamine
SMILESCCNc1cc(OCCNC(OC(C)(C)C)=C2CCC2)ccc1N
InChIInChI=1S/C19H31N3O2/c1-5-21-17-13-15(9-10-16(17)20)23-12-11-22-18(14-7-6-8-14)24-19(2,3)4/h9-10,13,21-22H,5-8,11-12,20H2,1-4H3
InChIKeySESDLQXJMHWHLC-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.88
Rot. Bonds8

About 4-[2-[[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]amino]ethoxy]-2-N-ethylbenzene-1,2-diamine

4-[2-[[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]amino]ethoxy]-2-N-ethylbenzene-1,2-diamine (PubChem CID 144774749) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 4-[2-[[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]amino]ethoxy]-2-N-ethylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-[2-[[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]amino]ethoxy]-2-N-ethylbenzene-1,2-diamine
PubChem CID144774749
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name4-[2-[[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]amino]ethoxy]-2-N-ethylbenzene-1,2-diamine
SMILESCCNc1cc(OCCNC(OC(C)(C)C)=C2CCC2)ccc1N
InChIInChI=1S/C19H31N3O2/c1-5-21-17-13-15(9-10-16(17)20)23-12-11-22-18(14-7-6-8-14)24-19(2,3)4/h9-10,13,21-22H,5-8,11-12,20H2,1-4H3
InChIKeySESDLQXJMHWHLC-UHFFFAOYSA-N
XLogP3.88
TPSA68.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]amino]ethoxy]-2-N-ethylbenzene-1,2-diamine?
The IUPAC name of 4-[2-[[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]amino]ethoxy]-2-N-ethylbenzene-1,2-diamine (CID 144774749) is 4-[2-[[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]amino]ethoxy]-2-N-ethylbenzene-1,2-diamine.
What is the SMILES notation for 4-[2-[[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]amino]ethoxy]-2-N-ethylbenzene-1,2-diamine?
The canonical SMILES for 4-[2-[[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]amino]ethoxy]-2-N-ethylbenzene-1,2-diamine is CCNc1cc(OCCNC(OC(C)(C)C)=C2CCC2)ccc1N.
What is the InChIKey of 4-[2-[[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]amino]ethoxy]-2-N-ethylbenzene-1,2-diamine?
The InChIKey is SESDLQXJMHWHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-5-21-17-13-15(9-10-16(17)20)23-12-11-22-18(14-7-6-8-14)24-19(2,3)4/h9-10,13,21-22H,5-8,11-12,20H2,1-4H3.
What are the key properties of 4-[2-[[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]amino]ethoxy]-2-N-ethylbenzene-1,2-diamine?
4-[2-[[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]amino]ethoxy]-2-N-ethylbenzene-1,2-diamine has a molecular weight of 333.48 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]amino]ethoxy]-2-N-ethylbenzene-1,2-diamine is sourced from PubChem (CID 144774749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).