3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-morpholin-4-ylaniline

C16H19ClN2OS — CID 755958

IUPAC3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-morpholin-4-ylaniline
SMILESCc1ccc(CNc2ccc(N3CCOCC3)c(Cl)c2)s1
InChIInChI=1S/C16H19ClN2OS/c1-12-2-4-14(21-12)11-18-13-3-5-16(15(17)10-13)19-6-8-20-9-7-19/h2-5,10,18H,6-9,11H2,1H3
InChIKeyBORYSYVEHHRTIQ-UHFFFAOYSA-N
MW322.86 g/mol
LogP4.16
Rot. Bonds4

About 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-morpholin-4-ylaniline

3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-morpholin-4-ylaniline (PubChem CID 755958) has the molecular formula C16H19ClN2OS and a molecular weight of 322.86 g/mol. Its IUPAC name is 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-morpholin-4-ylaniline.

Molecular Properties

Compound Name3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-morpholin-4-ylaniline
PubChem CID755958
Molecular FormulaC16H19ClN2OS
Molecular Weight322.86 g/mol
Exact Mass322.09
IUPAC Name3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-morpholin-4-ylaniline
SMILESCc1ccc(CNc2ccc(N3CCOCC3)c(Cl)c2)s1
InChIInChI=1S/C16H19ClN2OS/c1-12-2-4-14(21-12)11-18-13-3-5-16(15(17)10-13)19-6-8-20-9-7-19/h2-5,10,18H,6-9,11H2,1H3
InChIKeyBORYSYVEHHRTIQ-UHFFFAOYSA-N
XLogP4.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5-methylthiophen-2-yl)methyl]-4-morpholin-4-ylaniline?
The IUPAC name of 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-morpholin-4-ylaniline (CID 755958) is 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-morpholin-4-ylaniline.
What is the SMILES notation for 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-morpholin-4-ylaniline?
The canonical SMILES for 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-morpholin-4-ylaniline is Cc1ccc(CNc2ccc(N3CCOCC3)c(Cl)c2)s1.
What is the InChIKey of 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-morpholin-4-ylaniline?
The InChIKey is BORYSYVEHHRTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS/c1-12-2-4-14(21-12)11-18-13-3-5-16(15(17)10-13)19-6-8-20-9-7-19/h2-5,10,18H,6-9,11H2,1H3.
What are the key properties of 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-morpholin-4-ylaniline?
3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-morpholin-4-ylaniline has a molecular weight of 322.86 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-methylthiophen-2-yl)methyl]-4-morpholin-4-ylaniline is sourced from PubChem (CID 755958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).