3-chloro-N-[(4-methylphenyl)methyl]-4-morpholin-4-ylaniline

C18H21ClN2O — CID 882363

IUPAC3-chloro-N-[(4-methylphenyl)methyl]-4-morpholin-4-ylaniline
SMILESCc1ccc(CNc2ccc(N3CCOCC3)c(Cl)c2)cc1
InChIInChI=1S/C18H21ClN2O/c1-14-2-4-15(5-3-14)13-20-16-6-7-18(17(19)12-16)21-8-10-22-11-9-21/h2-7,12,20H,8-11,13H2,1H3
InChIKeyHRRVXHDUCMWQLA-UHFFFAOYSA-N
MW316.83 g/mol
LogP4.10
Rot. Bonds4

About 3-chloro-N-[(4-methylphenyl)methyl]-4-morpholin-4-ylaniline

3-chloro-N-[(4-methylphenyl)methyl]-4-morpholin-4-ylaniline (PubChem CID 882363) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 3-chloro-N-[(4-methylphenyl)methyl]-4-morpholin-4-ylaniline.

Molecular Properties

Compound Name3-chloro-N-[(4-methylphenyl)methyl]-4-morpholin-4-ylaniline
PubChem CID882363
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name3-chloro-N-[(4-methylphenyl)methyl]-4-morpholin-4-ylaniline
SMILESCc1ccc(CNc2ccc(N3CCOCC3)c(Cl)c2)cc1
InChIInChI=1S/C18H21ClN2O/c1-14-2-4-15(5-3-14)13-20-16-6-7-18(17(19)12-16)21-8-10-22-11-9-21/h2-7,12,20H,8-11,13H2,1H3
InChIKeyHRRVXHDUCMWQLA-UHFFFAOYSA-N
XLogP4.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-methylphenyl)methyl]-4-morpholin-4-ylaniline?
The IUPAC name of 3-chloro-N-[(4-methylphenyl)methyl]-4-morpholin-4-ylaniline (CID 882363) is 3-chloro-N-[(4-methylphenyl)methyl]-4-morpholin-4-ylaniline.
What is the SMILES notation for 3-chloro-N-[(4-methylphenyl)methyl]-4-morpholin-4-ylaniline?
The canonical SMILES for 3-chloro-N-[(4-methylphenyl)methyl]-4-morpholin-4-ylaniline is Cc1ccc(CNc2ccc(N3CCOCC3)c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[(4-methylphenyl)methyl]-4-morpholin-4-ylaniline?
The InChIKey is HRRVXHDUCMWQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-14-2-4-15(5-3-14)13-20-16-6-7-18(17(19)12-16)21-8-10-22-11-9-21/h2-7,12,20H,8-11,13H2,1H3.
What are the key properties of 3-chloro-N-[(4-methylphenyl)methyl]-4-morpholin-4-ylaniline?
3-chloro-N-[(4-methylphenyl)methyl]-4-morpholin-4-ylaniline has a molecular weight of 316.83 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-methylphenyl)methyl]-4-morpholin-4-ylaniline is sourced from PubChem (CID 882363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).