N'-heptan-3-ylethane-1,2-diamine

C9H22N2 — CID 63945337

IUPACN'-heptan-3-ylethane-1,2-diamine
SMILESCCCCC(CC)NCCN
InChIInChI=1S/C9H22N2/c1-3-5-6-9(4-2)11-8-7-10/h9,11H,3-8,10H2,1-2H3
InChIKeyUBVPOQIZXWOGFE-UHFFFAOYSA-N
MW158.29 g/mol
LogP1.50
Rot. Bonds7

About N'-heptan-3-ylethane-1,2-diamine

N'-heptan-3-ylethane-1,2-diamine (PubChem CID 63945337) has the molecular formula C9H22N2 and a molecular weight of 158.29 g/mol. Its IUPAC name is N'-heptan-3-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-heptan-3-ylethane-1,2-diamine
PubChem CID63945337
Molecular FormulaC9H22N2
Molecular Weight158.29 g/mol
Exact Mass158.18
IUPAC NameN'-heptan-3-ylethane-1,2-diamine
SMILESCCCCC(CC)NCCN
InChIInChI=1S/C9H22N2/c1-3-5-6-9(4-2)11-8-7-10/h9,11H,3-8,10H2,1-2H3
InChIKeyUBVPOQIZXWOGFE-UHFFFAOYSA-N
XLogP1.50
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N'-heptan-3-ylethane-1,2-diamine?
The IUPAC name of N'-heptan-3-ylethane-1,2-diamine (CID 63945337) is N'-heptan-3-ylethane-1,2-diamine.
What is the SMILES notation for N'-heptan-3-ylethane-1,2-diamine?
The canonical SMILES for N'-heptan-3-ylethane-1,2-diamine is CCCCC(CC)NCCN.
What is the InChIKey of N'-heptan-3-ylethane-1,2-diamine?
The InChIKey is UBVPOQIZXWOGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2/c1-3-5-6-9(4-2)11-8-7-10/h9,11H,3-8,10H2,1-2H3.
What are the key properties of N'-heptan-3-ylethane-1,2-diamine?
N'-heptan-3-ylethane-1,2-diamine has a molecular weight of 158.29 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-heptan-3-ylethane-1,2-diamine is sourced from PubChem (CID 63945337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).