N-ethyl-N'-heptan-2-ylpropane-1,3-diamine

C12H28N2 — CID 62835218

IUPACN-ethyl-N'-heptan-2-ylpropane-1,3-diamine
SMILESCCCCCC(C)NCCCNCC
InChIInChI=1S/C12H28N2/c1-4-6-7-9-12(3)14-11-8-10-13-5-2/h12-14H,4-11H2,1-3H3
InChIKeyGTIUYJOOECGMJS-UHFFFAOYSA-N
MW200.37 g/mol
LogP2.54
Rot. Bonds10

About N-ethyl-N'-heptan-2-ylpropane-1,3-diamine

N-ethyl-N'-heptan-2-ylpropane-1,3-diamine (PubChem CID 62835218) has the molecular formula C12H28N2 and a molecular weight of 200.37 g/mol. Its IUPAC name is N-ethyl-N'-heptan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-ethyl-N'-heptan-2-ylpropane-1,3-diamine
PubChem CID62835218
Molecular FormulaC12H28N2
Molecular Weight200.37 g/mol
Exact Mass200.23
IUPAC NameN-ethyl-N'-heptan-2-ylpropane-1,3-diamine
SMILESCCCCCC(C)NCCCNCC
InChIInChI=1S/C12H28N2/c1-4-6-7-9-12(3)14-11-8-10-13-5-2/h12-14H,4-11H2,1-3H3
InChIKeyGTIUYJOOECGMJS-UHFFFAOYSA-N
XLogP2.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-heptan-2-ylheptan-1-amine
CID 43572726
N-octan-2-ylnonan-1-amine
CID 63491715
N-heptan-2-yldodecan-1-amine
CID 63491878
N-butylundecan-2-amine
CID 90035852
N-octan-2-ylundecan-1-amine
CID 150124606
N-propylnonan-2-amine
CID 43129664
1-N,1-N'-bis[3-(ethylamino)propyl]heptane-1,1-diamine;tetrahydrochloride
CID 173339622
N-butan-2-yl-N'-heptan-2-ylethane-1,2-diamine
CID 61465971
(2R)-N-(2-fluoroethyl)heptan-2-amine
CID 124512751
N-heptan-2-yl-N',N'-dimethylpropane-1,3-diamine
CID 43201514
N'-dodecan-2-ylpentane-1,5-diamine
CID 175187271
N-pentan-2-ylheptan-1-amine
CID 43129169

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-heptan-2-ylpropane-1,3-diamine?
The IUPAC name of N-ethyl-N'-heptan-2-ylpropane-1,3-diamine (CID 62835218) is N-ethyl-N'-heptan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-ethyl-N'-heptan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-ethyl-N'-heptan-2-ylpropane-1,3-diamine is CCCCCC(C)NCCCNCC.
What is the InChIKey of N-ethyl-N'-heptan-2-ylpropane-1,3-diamine?
The InChIKey is GTIUYJOOECGMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2/c1-4-6-7-9-12(3)14-11-8-10-13-5-2/h12-14H,4-11H2,1-3H3.
What are the key properties of N-ethyl-N'-heptan-2-ylpropane-1,3-diamine?
N-ethyl-N'-heptan-2-ylpropane-1,3-diamine has a molecular weight of 200.37 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-heptan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 62835218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).