N'-(3-methylheptan-2-yl)methanediamine

C9H22N2 — CID 123640378

IUPACN'-(3-methylheptan-2-yl)methanediamine
SMILESCCCCC(C)C(C)NCN
InChIInChI=1S/C9H22N2/c1-4-5-6-8(2)9(3)11-7-10/h8-9,11H,4-7,10H2,1-3H3
InChIKeyYOISAMYXQLXRBX-UHFFFAOYSA-N
MW158.29 g/mol
LogP1.71
Rot. Bonds6

About N'-(3-methylheptan-2-yl)methanediamine

N'-(3-methylheptan-2-yl)methanediamine (PubChem CID 123640378) has the molecular formula C9H22N2 and a molecular weight of 158.29 g/mol. Its IUPAC name is N'-(3-methylheptan-2-yl)methanediamine.

Molecular Properties

Compound NameN'-(3-methylheptan-2-yl)methanediamine
PubChem CID123640378
Molecular FormulaC9H22N2
Molecular Weight158.29 g/mol
Exact Mass158.18
IUPAC NameN'-(3-methylheptan-2-yl)methanediamine
SMILESCCCCC(C)C(C)NCN
InChIInChI=1S/C9H22N2/c1-4-5-6-8(2)9(3)11-7-10/h8-9,11H,4-7,10H2,1-3H3
InChIKeyYOISAMYXQLXRBX-UHFFFAOYSA-N
XLogP1.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.29
LogP ≤ 51.71
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-methylheptan-2-yl)methanediamine?
The IUPAC name of N'-(3-methylheptan-2-yl)methanediamine (CID 123640378) is N'-(3-methylheptan-2-yl)methanediamine.
What is the SMILES notation for N'-(3-methylheptan-2-yl)methanediamine?
The canonical SMILES for N'-(3-methylheptan-2-yl)methanediamine is CCCCC(C)C(C)NCN.
What is the InChIKey of N'-(3-methylheptan-2-yl)methanediamine?
The InChIKey is YOISAMYXQLXRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2/c1-4-5-6-8(2)9(3)11-7-10/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of N'-(3-methylheptan-2-yl)methanediamine?
N'-(3-methylheptan-2-yl)methanediamine has a molecular weight of 158.29 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylheptan-2-yl)methanediamine is sourced from PubChem (CID 123640378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).