N'-(3-ethyl-4-methylpentan-2-yl)methanediamine

C9H22N2 — CID 123543164

IUPACN'-(3-ethyl-4-methylpentan-2-yl)methanediamine
SMILESCCC(C(C)C)C(C)NCN
InChIInChI=1S/C9H22N2/c1-5-9(7(2)3)8(4)11-6-10/h7-9,11H,5-6,10H2,1-4H3
InChIKeyJTGFWPFONXBOFL-UHFFFAOYSA-N
MW158.29 g/mol
LogP1.56
Rot. Bonds5

About N'-(3-ethyl-4-methylpentan-2-yl)methanediamine

N'-(3-ethyl-4-methylpentan-2-yl)methanediamine (PubChem CID 123543164) has the molecular formula C9H22N2 and a molecular weight of 158.29 g/mol. Its IUPAC name is N'-(3-ethyl-4-methylpentan-2-yl)methanediamine.

Molecular Properties

Compound NameN'-(3-ethyl-4-methylpentan-2-yl)methanediamine
PubChem CID123543164
Molecular FormulaC9H22N2
Molecular Weight158.29 g/mol
Exact Mass158.18
IUPAC NameN'-(3-ethyl-4-methylpentan-2-yl)methanediamine
SMILESCCC(C(C)C)C(C)NCN
InChIInChI=1S/C9H22N2/c1-5-9(7(2)3)8(4)11-6-10/h7-9,11H,5-6,10H2,1-4H3
InChIKeyJTGFWPFONXBOFL-UHFFFAOYSA-N
XLogP1.56
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-ethyl-4-methylpentan-2-yl)methanediamine?
The IUPAC name of N'-(3-ethyl-4-methylpentan-2-yl)methanediamine (CID 123543164) is N'-(3-ethyl-4-methylpentan-2-yl)methanediamine.
What is the SMILES notation for N'-(3-ethyl-4-methylpentan-2-yl)methanediamine?
The canonical SMILES for N'-(3-ethyl-4-methylpentan-2-yl)methanediamine is CCC(C(C)C)C(C)NCN.
What is the InChIKey of N'-(3-ethyl-4-methylpentan-2-yl)methanediamine?
The InChIKey is JTGFWPFONXBOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2/c1-5-9(7(2)3)8(4)11-6-10/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of N'-(3-ethyl-4-methylpentan-2-yl)methanediamine?
N'-(3-ethyl-4-methylpentan-2-yl)methanediamine has a molecular weight of 158.29 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethyl-4-methylpentan-2-yl)methanediamine is sourced from PubChem (CID 123543164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).