ethane;N'-pentylbutane-1,4-diamine

C15H40N2 — CID 171066485

IUPACethane;N'-pentylbutane-1,4-diamine
SMILESCC.CC.CC.CCCCCNCCCCN
InChIInChI=1S/C9H22N2.3C2H6/c1-2-3-5-8-11-9-6-4-7-10;3*1-2/h11H,2-10H2,1H3;3*1-2H3
InChIKeyLCZQDUDPTPNAIF-UHFFFAOYSA-N
MW248.50 g/mol
LogP4.58
Rot. Bonds8

About ethane;N'-pentylbutane-1,4-diamine

ethane;N'-pentylbutane-1,4-diamine (PubChem CID 171066485) has the molecular formula C15H40N2 and a molecular weight of 248.50 g/mol. Its IUPAC name is ethane;N'-pentylbutane-1,4-diamine.

Molecular Properties

Compound Nameethane;N'-pentylbutane-1,4-diamine
PubChem CID171066485
Molecular FormulaC15H40N2
Molecular Weight248.50 g/mol
Exact Mass248.32
IUPAC Nameethane;N'-pentylbutane-1,4-diamine
SMILESCC.CC.CC.CCCCCNCCCCN
InChIInChI=1S/C9H22N2.3C2H6/c1-2-3-5-8-11-9-6-4-7-10;3*1-2/h11H,2-10H2,1H3;3*1-2H3
InChIKeyLCZQDUDPTPNAIF-UHFFFAOYSA-N
XLogP4.58
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.50
LogP ≤ 54.58
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'-pentyltridecane-1,13-diamine
CID 174397381
N'-dodecylheptane-1,7-diamine
CID 122537296
heptan-1-amine;N-nonylnonan-1-amine
CID 175163208
hexan-1-amine;N-hexylhexan-1-amine
CID 118077352
N'-tetradecylbutane-1,4-diamine;hydrochloride
CID 73211859
N'-butyloctadecane-1,18-diamine
CID 19427141
N'-nonylpropane-1,3-diamine;hydrochloride
CID 170875320
N'-octadecylpropane-1,3-diamine;dihydrofluoride
CID 174890769
N'-docosylethane-1,2-diamine
CID 18783196
N-hexylhexan-1-amine;propan-1-amine
CID 87675299
N'-henicosylethane-1,2-diamine
CID 22930907
N'-[4-(2-pentylhydrazinyl)butyl]propane-1,3-diamine
CID 175374912

Frequently Asked Questions

What is the IUPAC name of ethane;N'-pentylbutane-1,4-diamine?
The IUPAC name of ethane;N'-pentylbutane-1,4-diamine (CID 171066485) is ethane;N'-pentylbutane-1,4-diamine.
What is the SMILES notation for ethane;N'-pentylbutane-1,4-diamine?
The canonical SMILES for ethane;N'-pentylbutane-1,4-diamine is CC.CC.CC.CCCCCNCCCCN.
What is the InChIKey of ethane;N'-pentylbutane-1,4-diamine?
The InChIKey is LCZQDUDPTPNAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2.3C2H6/c1-2-3-5-8-11-9-6-4-7-10;3*1-2/h11H,2-10H2,1H3;3*1-2H3.
What are the key properties of ethane;N'-pentylbutane-1,4-diamine?
ethane;N'-pentylbutane-1,4-diamine has a molecular weight of 248.50 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-pentylbutane-1,4-diamine is sourced from PubChem (CID 171066485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).