2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine

C20H30Cl2N4O — CID 70132443

IUPAC2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine
SMILESCC(C)CN(C)c1ccc(N)cc1Cl.CN(CCO)c1ccc(N)cc1Cl
InChIInChI=1S/C11H17ClN2.C9H13ClN2O/c1-8(2)7-14(3)11-5-4-9(13)6-10(11)12;1-12(4-5-13)9-3-2-7(11)6-8(9)10/h4-6,8H,7,13H2,1-3H3;2-3,6,13H,4-5,11H2,1H3
InChIKeyCWIWEMQOYJJUOY-UHFFFAOYSA-N
MW413.39 g/mol
LogP4.37
Rot. Bonds6

About 2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine

2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine (PubChem CID 70132443) has the molecular formula C20H30Cl2N4O and a molecular weight of 413.39 g/mol. Its IUPAC name is 2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine
PubChem CID70132443
Molecular FormulaC20H30Cl2N4O
Molecular Weight413.39 g/mol
Exact Mass412.18
IUPAC Name2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine
SMILESCC(C)CN(C)c1ccc(N)cc1Cl.CN(CCO)c1ccc(N)cc1Cl
InChIInChI=1S/C11H17ClN2.C9H13ClN2O/c1-8(2)7-14(3)11-5-4-9(13)6-10(11)12;1-12(4-5-13)9-3-2-7(11)6-8(9)10/h4-6,8H,7,13H2,1-3H3;2-3,6,13H,4-5,11H2,1H3
InChIKeyCWIWEMQOYJJUOY-UHFFFAOYSA-N
XLogP4.37
TPSA78.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine?
The IUPAC name of 2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine (CID 70132443) is 2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine.
What is the SMILES notation for 2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine?
The canonical SMILES for 2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine is CC(C)CN(C)c1ccc(N)cc1Cl.CN(CCO)c1ccc(N)cc1Cl.
What is the InChIKey of 2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine?
The InChIKey is CWIWEMQOYJJUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2.C9H13ClN2O/c1-8(2)7-14(3)11-5-4-9(13)6-10(11)12;1-12(4-5-13)9-3-2-7(11)6-8(9)10/h4-6,8H,7,13H2,1-3H3;2-3,6,13H,4-5,11H2,1H3.
What are the key properties of 2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine?
2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine has a molecular weight of 413.39 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine is sourced from PubChem (CID 70132443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).