N'-butylethane-1,2-diamine

C6H16N2 — CID 519668

IUPACN'-butylethane-1,2-diamine
SMILESCCCCNCCN
InChIInChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3
InChIKeyDFPGBRPWDZFIPP-UHFFFAOYSA-N
MW116.21 g/mol
LogP0.33
Rot. Bonds5

About N'-butylethane-1,2-diamine

N'-butylethane-1,2-diamine (PubChem CID 519668) has the molecular formula C6H16N2 and a molecular weight of 116.21 g/mol. Its IUPAC name is N'-butylethane-1,2-diamine.

Molecular Properties

Compound NameN'-butylethane-1,2-diamine
PubChem CID519668
Molecular FormulaC6H16N2
Molecular Weight116.21 g/mol
Exact Mass116.13
IUPAC NameN'-butylethane-1,2-diamine
SMILESCCCCNCCN
InChIInChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3
InChIKeyDFPGBRPWDZFIPP-UHFFFAOYSA-N
XLogP0.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.21
LogP ≤ 50.33
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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Frequently Asked Questions

What is the IUPAC name of N'-butylethane-1,2-diamine?
The IUPAC name of N'-butylethane-1,2-diamine (CID 519668) is N'-butylethane-1,2-diamine.
What is the SMILES notation for N'-butylethane-1,2-diamine?
The canonical SMILES for N'-butylethane-1,2-diamine is CCCCNCCN.
What is the InChIKey of N'-butylethane-1,2-diamine?
The InChIKey is DFPGBRPWDZFIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3.
What are the key properties of N'-butylethane-1,2-diamine?
N'-butylethane-1,2-diamine has a molecular weight of 116.21 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butylethane-1,2-diamine is sourced from PubChem (CID 519668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).