4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine

C17H24N2S — CID 62346787

IUPAC4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine
SMILESCCc1ccc(CNc2ccc(N(CC)CC)cc2)s1
InChIInChI=1S/C17H24N2S/c1-4-16-11-12-17(20-16)13-18-14-7-9-15(10-8-14)19(5-2)6-3/h7-12,18H,4-6,13H2,1-3H3
InChIKeyXMOMCSCVHMAKQL-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.77
Rot. Bonds7

About 4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine

4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine (PubChem CID 62346787) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine
PubChem CID62346787
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine
SMILESCCc1ccc(CNc2ccc(N(CC)CC)cc2)s1
InChIInChI=1S/C17H24N2S/c1-4-16-11-12-17(20-16)13-18-14-7-9-15(10-8-14)19(5-2)6-3/h7-12,18H,4-6,13H2,1-3H3
InChIKeyXMOMCSCVHMAKQL-UHFFFAOYSA-N
XLogP4.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.77
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 4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine (CID 62346787) is 4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine is CCc1ccc(CNc2ccc(N(CC)CC)cc2)s1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine?
The InChIKey is XMOMCSCVHMAKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-4-16-11-12-17(20-16)13-18-14-7-9-15(10-8-14)19(5-2)6-3/h7-12,18H,4-6,13H2,1-3H3.
What are the key properties of 4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine?
4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine has a molecular weight of 288.46 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-[(5-ethylthiophen-2-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 62346787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).