1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane

C29H64N2 — CID 174394237

IUPAC1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane
SMILESCCCCCCCCCCCCCCCCCCCC.CCCCCNC(C)N(C)C
InChIInChI=1S/C20H42.C9H22N2/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-5-6-7-8-10-9(2)11(3)4/h3-20H2,1-2H3;9-10H,5-8H2,1-4H3
InChIKeyUDNCPHOOSMMPJQ-UHFFFAOYSA-N
MW440.85 g/mol
LogP9.72
Rot. Bonds23

About 1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane

1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane (PubChem CID 174394237) has the molecular formula C29H64N2 and a molecular weight of 440.85 g/mol. Its IUPAC name is 1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane.

Molecular Properties

Compound Name1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane
PubChem CID174394237
Molecular FormulaC29H64N2
Molecular Weight440.85 g/mol
Exact Mass440.51
IUPAC Name1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane
SMILESCCCCCCCCCCCCCCCCCCCC.CCCCCNC(C)N(C)C
InChIInChI=1S/C20H42.C9H22N2/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-5-6-7-8-10-9(2)11(3)4/h3-20H2,1-2H3;9-10H,5-8H2,1-4H3
InChIKeyUDNCPHOOSMMPJQ-UHFFFAOYSA-N
XLogP9.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
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'}

Analyze 1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N',1-N'-dimethyl-1-N-octadecylethane-1,1-diamine
CID 87986507
1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine
CID 174359421
1-N-butyl-1-N',1-N'-dimethylethane-1,1-diamine
CID 90058394
1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine
CID 139642317
N-propan-2-ylicosan-1-amine
CID 87246132
N-propan-2-ylnonan-1-amine;hydrochloride
CID 172836169
(1S)-1-(hexylamino)ethanethiol
CID 142113099
N-butan-2-yldodecan-1-amine
CID 63489622
1-N'-nonylethane-1,1-diamine
CID 141374358
molecular hydrogen;N-propan-2-ylnonan-1-amine
CID 166461486
N-(3-methylbutan-2-yl)heptan-1-amine
CID 43131205
N-butan-2-ylundecan-1-amine
CID 151961423

Frequently Asked Questions

What is the IUPAC name of 1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane?
The IUPAC name of 1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane (CID 174394237) is 1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane.
What is the SMILES notation for 1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane?
The canonical SMILES for 1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane is CCCCCCCCCCCCCCCCCCCC.CCCCCNC(C)N(C)C.
What is the InChIKey of 1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane?
The InChIKey is UDNCPHOOSMMPJQ-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;1-5-6-7-8-10-9(2)11(3)4/h3-20H2,1-2H3;9-10H,5-8H2,1-4H3.
What are the key properties of 1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane?
1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane has a molecular weight of 440.85 g/mol, XLogP of 9.72, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane is sourced from PubChem (CID 174394237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).