N'-ethyl-N'-methyl-N-pentylmethanediamine;icosane

C29H64N2 — CID 174394236

IUPACN'-ethyl-N'-methyl-N-pentylmethanediamine;icosane
SMILESCCCCCCCCCCCCCCCCCCCC.CCCCCNCN(C)CC
InChIInChI=1S/C20H42.C9H22N2/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-4-6-7-8-10-9-11(3)5-2/h3-20H2,1-2H3;10H,4-9H2,1-3H3
InChIKeyNNUNVEDJZFDXQE-UHFFFAOYSA-N
MW440.85 g/mol
LogP9.72
Rot. Bonds24

About N'-ethyl-N'-methyl-N-pentylmethanediamine;icosane

N'-ethyl-N'-methyl-N-pentylmethanediamine;icosane (PubChem CID 174394236) has the molecular formula C29H64N2 and a molecular weight of 440.85 g/mol. Its IUPAC name is N'-ethyl-N'-methyl-N-pentylmethanediamine;icosane.

Molecular Properties

Compound NameN'-ethyl-N'-methyl-N-pentylmethanediamine;icosane
PubChem CID174394236
Molecular FormulaC29H64N2
Molecular Weight440.85 g/mol
Exact Mass440.51
IUPAC NameN'-ethyl-N'-methyl-N-pentylmethanediamine;icosane
SMILESCCCCCCCCCCCCCCCCCCCC.CCCCCNCN(C)CC
InChIInChI=1S/C20H42.C9H22N2/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-4-6-7-8-10-9-11(3)5-2/h3-20H2,1-2H3;10H,4-9H2,1-3H3
InChIKeyNNUNVEDJZFDXQE-UHFFFAOYSA-N
XLogP9.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.85
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-heptyl-N'-methyl-N'-nonylmethanediamine
CID 123624705
N'-ethyl-N-heptyl-N'-methylethane-1,2-diamine
CID 62635532
N,N'-dibutyl-N'-methylmethanediamine
CID 166686038
N-hexyltridecan-1-amine
CID 87659278
octane;N-octylnonan-1-amine
CID 145152206
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161
N,N'-diheptylhexane-1,6-diamine
CID 3028571
N-docosyldocosan-1-amine;hydrochloride
CID 173181498
N,N'-di(nonyl)ethane-1,2-diamine
CID 151189669
methane;N-octyloctan-1-amine
CID 87294693
N-butyltetradecan-1-amine
CID 3548872

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-methyl-N-pentylmethanediamine;icosane?
The IUPAC name of N'-ethyl-N'-methyl-N-pentylmethanediamine;icosane (CID 174394236) is N'-ethyl-N'-methyl-N-pentylmethanediamine;icosane.
What is the SMILES notation for N'-ethyl-N'-methyl-N-pentylmethanediamine;icosane?
The canonical SMILES for N'-ethyl-N'-methyl-N-pentylmethanediamine;icosane is CCCCCCCCCCCCCCCCCCCC.CCCCCNCN(C)CC.
What is the InChIKey of N'-ethyl-N'-methyl-N-pentylmethanediamine;icosane?
The InChIKey is NNUNVEDJZFDXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42.C9H22N2/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-4-6-7-8-10-9-11(3)5-2/h3-20H2,1-2H3;10H,4-9H2,1-3H3.
What are the key properties of N'-ethyl-N'-methyl-N-pentylmethanediamine;icosane?
N'-ethyl-N'-methyl-N-pentylmethanediamine;icosane has a molecular weight of 440.85 g/mol, XLogP of 9.72, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-methyl-N-pentylmethanediamine;icosane is sourced from PubChem (CID 174394236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).