3-N-cyclopropyl-5-propoxy-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine

C17H22N2OS — CID 80724659

IUPAC3-N-cyclopropyl-5-propoxy-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
SMILESCCCOc1cc(N)cc(N(Cc2ccsc2)C2CC2)c1
InChIInChI=1S/C17H22N2OS/c1-2-6-20-17-9-14(18)8-16(10-17)19(15-3-4-15)11-13-5-7-21-12-13/h5,7-10,12,15H,2-4,6,11,18H2,1H3
InChIKeySVFMQTDOGFSUDW-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.29
Rot. Bonds7

About 3-N-cyclopropyl-5-propoxy-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine

3-N-cyclopropyl-5-propoxy-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine (PubChem CID 80724659) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-N-cyclopropyl-5-propoxy-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-cyclopropyl-5-propoxy-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
PubChem CID80724659
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name3-N-cyclopropyl-5-propoxy-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
SMILESCCCOc1cc(N)cc(N(Cc2ccsc2)C2CC2)c1
InChIInChI=1S/C17H22N2OS/c1-2-6-20-17-9-14(18)8-16(10-17)19(15-3-4-15)11-13-5-7-21-12-13/h5,7-10,12,15H,2-4,6,11,18H2,1H3
InChIKeySVFMQTDOGFSUDW-UHFFFAOYSA-N
XLogP4.29
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopropyl-5-propoxy-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-cyclopropyl-5-propoxy-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine (CID 80724659) is 3-N-cyclopropyl-5-propoxy-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-cyclopropyl-5-propoxy-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-cyclopropyl-5-propoxy-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine is CCCOc1cc(N)cc(N(Cc2ccsc2)C2CC2)c1.
What is the InChIKey of 3-N-cyclopropyl-5-propoxy-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine?
The InChIKey is SVFMQTDOGFSUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-2-6-20-17-9-14(18)8-16(10-17)19(15-3-4-15)11-13-5-7-21-12-13/h5,7-10,12,15H,2-4,6,11,18H2,1H3.
What are the key properties of 3-N-cyclopropyl-5-propoxy-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine?
3-N-cyclopropyl-5-propoxy-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine has a molecular weight of 302.44 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopropyl-5-propoxy-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 80724659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).