N'-pentan-3-yl-1-(1-prop-2-enylcyclobutyl)methanediamine

C13H26N2 — CID 129030625

IUPACN'-pentan-3-yl-1-(1-prop-2-enylcyclobutyl)methanediamine
SMILESC=CCC1(C(N)NC(CC)CC)CCC1
InChIInChI=1S/C13H26N2/c1-4-8-13(9-7-10-13)12(14)15-11(5-2)6-3/h4,11-12,15H,1,5-10,14H2,2-3H3
InChIKeySOCSKCRXFBUGEJ-UHFFFAOYSA-N
MW210.36 g/mol
LogP2.80
Rot. Bonds7

About N'-pentan-3-yl-1-(1-prop-2-enylcyclobutyl)methanediamine

N'-pentan-3-yl-1-(1-prop-2-enylcyclobutyl)methanediamine (PubChem CID 129030625) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is N'-pentan-3-yl-1-(1-prop-2-enylcyclobutyl)methanediamine.

Molecular Properties

Compound NameN'-pentan-3-yl-1-(1-prop-2-enylcyclobutyl)methanediamine
PubChem CID129030625
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC NameN'-pentan-3-yl-1-(1-prop-2-enylcyclobutyl)methanediamine
SMILESC=CCC1(C(N)NC(CC)CC)CCC1
InChIInChI=1S/C13H26N2/c1-4-8-13(9-7-10-13)12(14)15-11(5-2)6-3/h4,11-12,15H,1,5-10,14H2,2-3H3
InChIKeySOCSKCRXFBUGEJ-UHFFFAOYSA-N
XLogP2.80
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-pentan-3-yl-1-(1-prop-2-enylcyclobutyl)methanediamine?
The IUPAC name of N'-pentan-3-yl-1-(1-prop-2-enylcyclobutyl)methanediamine (CID 129030625) is N'-pentan-3-yl-1-(1-prop-2-enylcyclobutyl)methanediamine.
What is the SMILES notation for N'-pentan-3-yl-1-(1-prop-2-enylcyclobutyl)methanediamine?
The canonical SMILES for N'-pentan-3-yl-1-(1-prop-2-enylcyclobutyl)methanediamine is C=CCC1(C(N)NC(CC)CC)CCC1.
What is the InChIKey of N'-pentan-3-yl-1-(1-prop-2-enylcyclobutyl)methanediamine?
The InChIKey is SOCSKCRXFBUGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2/c1-4-8-13(9-7-10-13)12(14)15-11(5-2)6-3/h4,11-12,15H,1,5-10,14H2,2-3H3.
What are the key properties of N'-pentan-3-yl-1-(1-prop-2-enylcyclobutyl)methanediamine?
N'-pentan-3-yl-1-(1-prop-2-enylcyclobutyl)methanediamine has a molecular weight of 210.36 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-pentan-3-yl-1-(1-prop-2-enylcyclobutyl)methanediamine is sourced from PubChem (CID 129030625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).