N-[4-(diethylamino)butyl]-N',N'-diethylbutane-1,4-diamine

C16H37N3 — CID 18364442

IUPACN-[4-(diethylamino)butyl]-N',N'-diethylbutane-1,4-diamine
SMILESCCN(CC)CCCCNCCCCN(CC)CC
InChIInChI=1S/C16H37N3/c1-5-18(6-2)15-11-9-13-17-14-10-12-16-19(7-3)8-4/h17H,5-16H2,1-4H3
InChIKeyMPSXDPGQUJGYBB-UHFFFAOYSA-N
MW271.49 g/mol
LogP2.82
Rot. Bonds14

About N-[4-(diethylamino)butyl]-N',N'-diethylbutane-1,4-diamine

N-[4-(diethylamino)butyl]-N',N'-diethylbutane-1,4-diamine (PubChem CID 18364442) has the molecular formula C16H37N3 and a molecular weight of 271.49 g/mol. Its IUPAC name is N-[4-(diethylamino)butyl]-N',N'-diethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[4-(diethylamino)butyl]-N',N'-diethylbutane-1,4-diamine
PubChem CID18364442
Molecular FormulaC16H37N3
Molecular Weight271.49 g/mol
Exact Mass271.30
IUPAC NameN-[4-(diethylamino)butyl]-N',N'-diethylbutane-1,4-diamine
SMILESCCN(CC)CCCCNCCCCN(CC)CC
InChIInChI=1S/C16H37N3/c1-5-18(6-2)15-11-9-13-17-14-10-12-16-19(7-3)8-4/h17H,5-16H2,1-4H3
InChIKeyMPSXDPGQUJGYBB-UHFFFAOYSA-N
XLogP2.82
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(diethylamino)butyl]-N',N'-diethylbutane-1,4-diamine?
The IUPAC name of N-[4-(diethylamino)butyl]-N',N'-diethylbutane-1,4-diamine (CID 18364442) is N-[4-(diethylamino)butyl]-N',N'-diethylbutane-1,4-diamine.
What is the SMILES notation for N-[4-(diethylamino)butyl]-N',N'-diethylbutane-1,4-diamine?
The canonical SMILES for N-[4-(diethylamino)butyl]-N',N'-diethylbutane-1,4-diamine is CCN(CC)CCCCNCCCCN(CC)CC.
What is the InChIKey of N-[4-(diethylamino)butyl]-N',N'-diethylbutane-1,4-diamine?
The InChIKey is MPSXDPGQUJGYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H37N3/c1-5-18(6-2)15-11-9-13-17-14-10-12-16-19(7-3)8-4/h17H,5-16H2,1-4H3.
What are the key properties of N-[4-(diethylamino)butyl]-N',N'-diethylbutane-1,4-diamine?
N-[4-(diethylamino)butyl]-N',N'-diethylbutane-1,4-diamine has a molecular weight of 271.49 g/mol, XLogP of 2.82, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)butyl]-N',N'-diethylbutane-1,4-diamine is sourced from PubChem (CID 18364442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).