1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine

C17H30N2S — CID 78974725

IUPAC1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine
SMILESCCC(N)C(c1sccc1C)N(CCC(C)C)C1CC1
InChIInChI=1S/C17H30N2S/c1-5-15(18)16(17-13(4)9-11-20-17)19(14-6-7-14)10-8-12(2)3/h9,11-12,14-16H,5-8,10,18H2,1-4H3
InChIKeyHEZOMNXCOHSKCB-UHFFFAOYSA-N
MW294.51 g/mol
LogP4.35
Rot. Bonds8

About 1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine

1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine (PubChem CID 78974725) has the molecular formula C17H30N2S and a molecular weight of 294.51 g/mol. Its IUPAC name is 1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine
PubChem CID78974725
Molecular FormulaC17H30N2S
Molecular Weight294.51 g/mol
Exact Mass294.21
IUPAC Name1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine
SMILESCCC(N)C(c1sccc1C)N(CCC(C)C)C1CC1
InChIInChI=1S/C17H30N2S/c1-5-15(18)16(17-13(4)9-11-20-17)19(14-6-7-14)10-8-12(2)3/h9,11-12,14-16H,5-8,10,18H2,1-4H3
InChIKeyHEZOMNXCOHSKCB-UHFFFAOYSA-N
XLogP4.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine?
The IUPAC name of 1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine (CID 78974725) is 1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine.
What is the SMILES notation for 1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine?
The canonical SMILES for 1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine is CCC(N)C(c1sccc1C)N(CCC(C)C)C1CC1.
What is the InChIKey of 1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine?
The InChIKey is HEZOMNXCOHSKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2S/c1-5-15(18)16(17-13(4)9-11-20-17)19(14-6-7-14)10-8-12(2)3/h9,11-12,14-16H,5-8,10,18H2,1-4H3.
What are the key properties of 1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine?
1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine has a molecular weight of 294.51 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclopropyl-1-N-(3-methylbutyl)-1-(3-methylthiophen-2-yl)butane-1,2-diamine is sourced from PubChem (CID 78974725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).