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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Related Compounds

3-N-cyclopropyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 61433428
3-N-cyclopentyl-3-N-ethyl-5-propoxybenzene-1,3-diamine
CID 80724019
3-N-cyclopropyl-5-ethoxy-3-N-propylbenzene-1,3-diamine
CID 80722157
3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43646266
3-N-cyclopropyl-5-methoxy-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80729545
3-N-cyclohexyl-5-ethoxy-3-N-ethylbenzene-1,3-diamine
CID 80725295
3-N-(cyclobutylmethyl)-3-N-ethyl-5-propoxybenzene-1,3-diamine
CID 107397232
2-amino-5-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 61438876
2-N-cyclopropyl-4-methyl-2-N-(thiophen-3-ylmethyl)pyridine-2,5-diamine
CID 79173041
2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)quinoline-2,6-diamine
CID 61433950
1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone
CID 61434320
N-[2-(3-bromophenoxy)ethyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 63458323

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).