1-[(4-chloro-3-methylphenyl)methylamino]-1-(ethylamino)ethanol;ethane;N,N,6-trimethylpyridin-2-amine

C22H37ClN4O — CID 143997705

IUPAC1-[(4-chloro-3-methylphenyl)methylamino]-1-(ethylamino)ethanol;ethane;N,N,6-trimethylpyridin-2-amine
SMILESCC.CCNC(C)(O)NCc1ccc(Cl)c(C)c1.Cc1cccc(N(C)C)n1
InChIInChI=1S/C12H19ClN2O.C8H12N2.C2H6/c1-4-14-12(3,16)15-8-10-5-6-11(13)9(2)7-10;1-7-5-4-6-8(9-7)10(2)3;1-2/h5-7,14-16H,4,8H2,1-3H3;4-6H,1-3H3;1-2H3
InChIKeyKSZGVAURHQOWKO-UHFFFAOYSA-N
MW409.02 g/mol
LogP4.50
Rot. Bonds6

About 1-[(4-chloro-3-methylphenyl)methylamino]-1-(ethylamino)ethanol;ethane;N,N,6-trimethylpyridin-2-amine

1-[(4-chloro-3-methylphenyl)methylamino]-1-(ethylamino)ethanol;ethane;N,N,6-trimethylpyridin-2-amine (PubChem CID 143997705) has the molecular formula C22H37ClN4O and a molecular weight of 409.02 g/mol. Its IUPAC name is 1-[(4-chloro-3-methylphenyl)methylamino]-1-(ethylamino)ethanol;ethane;N,N,6-trimethylpyridin-2-amine.

Molecular Properties

Compound Name1-[(4-chloro-3-methylphenyl)methylamino]-1-(ethylamino)ethanol;ethane;N,N,6-trimethylpyridin-2-amine
PubChem CID143997705
Molecular FormulaC22H37ClN4O
Molecular Weight409.02 g/mol
Exact Mass408.27
IUPAC Name1-[(4-chloro-3-methylphenyl)methylamino]-1-(ethylamino)ethanol;ethane;N,N,6-trimethylpyridin-2-amine
SMILESCC.CCNC(C)(O)NCc1ccc(Cl)c(C)c1.Cc1cccc(N(C)C)n1
InChIInChI=1S/C12H19ClN2O.C8H12N2.C2H6/c1-4-14-12(3,16)15-8-10-5-6-11(13)9(2)7-10;1-7-5-4-6-8(9-7)10(2)3;1-2/h5-7,14-16H,4,8H2,1-3H3;4-6H,1-3H3;1-2H3
InChIKeyKSZGVAURHQOWKO-UHFFFAOYSA-N
XLogP4.50
TPSA60.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.02
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-methylphenyl)methylamino]-1-(ethylamino)ethanol;ethane;N,N,6-trimethylpyridin-2-amine?
The IUPAC name of 1-[(4-chloro-3-methylphenyl)methylamino]-1-(ethylamino)ethanol;ethane;N,N,6-trimethylpyridin-2-amine (CID 143997705) is 1-[(4-chloro-3-methylphenyl)methylamino]-1-(ethylamino)ethanol;ethane;N,N,6-trimethylpyridin-2-amine.
What is the SMILES notation for 1-[(4-chloro-3-methylphenyl)methylamino]-1-(ethylamino)ethanol;ethane;N,N,6-trimethylpyridin-2-amine?
The canonical SMILES for 1-[(4-chloro-3-methylphenyl)methylamino]-1-(ethylamino)ethanol;ethane;N,N,6-trimethylpyridin-2-amine is CC.CCNC(C)(O)NCc1ccc(Cl)c(C)c1.Cc1cccc(N(C)C)n1.
What is the InChIKey of 1-[(4-chloro-3-methylphenyl)methylamino]-1-(ethylamino)ethanol;ethane;N,N,6-trimethylpyridin-2-amine?
The InChIKey is KSZGVAURHQOWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O.C8H12N2.C2H6/c1-4-14-12(3,16)15-8-10-5-6-11(13)9(2)7-10;1-7-5-4-6-8(9-7)10(2)3;1-2/h5-7,14-16H,4,8H2,1-3H3;4-6H,1-3H3;1-2H3.
What are the key properties of 1-[(4-chloro-3-methylphenyl)methylamino]-1-(ethylamino)ethanol;ethane;N,N,6-trimethylpyridin-2-amine?
1-[(4-chloro-3-methylphenyl)methylamino]-1-(ethylamino)ethanol;ethane;N,N,6-trimethylpyridin-2-amine has a molecular weight of 409.02 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-methylphenyl)methylamino]-1-(ethylamino)ethanol;ethane;N,N,6-trimethylpyridin-2-amine is sourced from PubChem (CID 143997705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).