3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-3-N-(3-ethoxybut-1-en-2-yl)-1-N-methylbenzene-1,3-diamine;ethane

C26H36Cl3N3O2 — CID 165144815

IUPAC3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-3-N-(3-ethoxybut-1-en-2-yl)-1-N-methylbenzene-1,3-diamine;ethane
SMILESC=C(Nc1cc(NC)ccc1Cl)C(C)OCC.CC.Cc1cc(N)cc(C2C(C=O)C2(Cl)Cl)c1
InChIInChI=1S/C13H19ClN2O.C11H11Cl2NO.C2H6/c1-5-17-10(3)9(2)16-13-8-11(15-4)6-7-12(13)14;1-6-2-7(4-8(14)3-6)10-9(5-15)11(10,12)13;1-2/h6-8,10,15-16H,2,5H2,1,3-4H3;2-5,9-10H,14H2,1H3;1-2H3
InChIKeyREGAUTFTXAMFJK-UHFFFAOYSA-N
MW528.95 g/mol
LogP7.42
Rot. Bonds8

About 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-3-N-(3-ethoxybut-1-en-2-yl)-1-N-methylbenzene-1,3-diamine;ethane

3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-3-N-(3-ethoxybut-1-en-2-yl)-1-N-methylbenzene-1,3-diamine;ethane (PubChem CID 165144815) has the molecular formula C26H36Cl3N3O2 and a molecular weight of 528.95 g/mol. Its IUPAC name is 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-3-N-(3-ethoxybut-1-en-2-yl)-1-N-methylbenzene-1,3-diamine;ethane.

Molecular Properties

Compound Name3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-3-N-(3-ethoxybut-1-en-2-yl)-1-N-methylbenzene-1,3-diamine;ethane
PubChem CID165144815
Molecular FormulaC26H36Cl3N3O2
Molecular Weight528.95 g/mol
Exact Mass527.19
IUPAC Name3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-3-N-(3-ethoxybut-1-en-2-yl)-1-N-methylbenzene-1,3-diamine;ethane
SMILESC=C(Nc1cc(NC)ccc1Cl)C(C)OCC.CC.Cc1cc(N)cc(C2C(C=O)C2(Cl)Cl)c1
InChIInChI=1S/C13H19ClN2O.C11H11Cl2NO.C2H6/c1-5-17-10(3)9(2)16-13-8-11(15-4)6-7-12(13)14;1-6-2-7(4-8(14)3-6)10-9(5-15)11(10,12)13;1-2/h6-8,10,15-16H,2,5H2,1,3-4H3;2-5,9-10H,14H2,1H3;1-2H3
InChIKeyREGAUTFTXAMFJK-UHFFFAOYSA-N
XLogP7.42
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.95
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-3-N-(3-ethoxybut-1-en-2-yl)-1-N-methylbenzene-1,3-diamine;ethane?
The IUPAC name of 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-3-N-(3-ethoxybut-1-en-2-yl)-1-N-methylbenzene-1,3-diamine;ethane (CID 165144815) is 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-3-N-(3-ethoxybut-1-en-2-yl)-1-N-methylbenzene-1,3-diamine;ethane.
What is the SMILES notation for 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-3-N-(3-ethoxybut-1-en-2-yl)-1-N-methylbenzene-1,3-diamine;ethane?
The canonical SMILES for 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-3-N-(3-ethoxybut-1-en-2-yl)-1-N-methylbenzene-1,3-diamine;ethane is C=C(Nc1cc(NC)ccc1Cl)C(C)OCC.CC.Cc1cc(N)cc(C2C(C=O)C2(Cl)Cl)c1.
What is the InChIKey of 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-3-N-(3-ethoxybut-1-en-2-yl)-1-N-methylbenzene-1,3-diamine;ethane?
The InChIKey is REGAUTFTXAMFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O.C11H11Cl2NO.C2H6/c1-5-17-10(3)9(2)16-13-8-11(15-4)6-7-12(13)14;1-6-2-7(4-8(14)3-6)10-9(5-15)11(10,12)13;1-2/h6-8,10,15-16H,2,5H2,1,3-4H3;2-5,9-10H,14H2,1H3;1-2H3.
What are the key properties of 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-3-N-(3-ethoxybut-1-en-2-yl)-1-N-methylbenzene-1,3-diamine;ethane?
3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-3-N-(3-ethoxybut-1-en-2-yl)-1-N-methylbenzene-1,3-diamine;ethane has a molecular weight of 528.95 g/mol, XLogP of 7.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropane-1-carbaldehyde;4-chloro-3-N-(3-ethoxybut-1-en-2-yl)-1-N-methylbenzene-1,3-diamine;ethane is sourced from PubChem (CID 165144815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).