3-ethyl-1-N-heptyl-2-N,2-N-dimethylpentane-1,2-diamine

C16H36N2 — CID 43130327

IUPAC3-ethyl-1-N-heptyl-2-N,2-N-dimethylpentane-1,2-diamine
SMILESCCCCCCCNCC(C(CC)CC)N(C)C
InChIInChI=1S/C16H36N2/c1-6-9-10-11-12-13-17-14-16(18(4)5)15(7-2)8-3/h15-17H,6-14H2,1-5H3
InChIKeyIBMZULOVBSZIBG-UHFFFAOYSA-N
MW256.48 g/mol
LogP3.91
Rot. Bonds12

About 3-ethyl-1-N-heptyl-2-N,2-N-dimethylpentane-1,2-diamine

3-ethyl-1-N-heptyl-2-N,2-N-dimethylpentane-1,2-diamine (PubChem CID 43130327) has the molecular formula C16H36N2 and a molecular weight of 256.48 g/mol. Its IUPAC name is 3-ethyl-1-N-heptyl-2-N,2-N-dimethylpentane-1,2-diamine.

Molecular Properties

Compound Name3-ethyl-1-N-heptyl-2-N,2-N-dimethylpentane-1,2-diamine
PubChem CID43130327
Molecular FormulaC16H36N2
Molecular Weight256.48 g/mol
Exact Mass256.29
IUPAC Name3-ethyl-1-N-heptyl-2-N,2-N-dimethylpentane-1,2-diamine
SMILESCCCCCCCNCC(C(CC)CC)N(C)C
InChIInChI=1S/C16H36N2/c1-6-9-10-11-12-13-17-14-16(18(4)5)15(7-2)8-3/h15-17H,6-14H2,1-5H3
InChIKeyIBMZULOVBSZIBG-UHFFFAOYSA-N
XLogP3.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N,2-N-dimethyl-1-N-octylbutane-1,2-diamine;ethane;propane
CID 155599553
N-(2-chloro-3-ethylpentyl)dodecan-1-amine
CID 106286331
3-ethyl-2-N,2-N-dimethyl-1-N-(2-methylbutyl)pentane-1,2-diamine
CID 43096593
N-(2,2-dimethoxyethyl)dodecan-1-amine
CID 10308222
1-(octadecylamino)butan-2-ol
CID 174541083
2-(hexadecylamino)ethane-1,1-diol
CID 87604065
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-N-heptyl-2-N,2-N-dimethylpentane-1,2-diamine?
The IUPAC name of 3-ethyl-1-N-heptyl-2-N,2-N-dimethylpentane-1,2-diamine (CID 43130327) is 3-ethyl-1-N-heptyl-2-N,2-N-dimethylpentane-1,2-diamine.
What is the SMILES notation for 3-ethyl-1-N-heptyl-2-N,2-N-dimethylpentane-1,2-diamine?
The canonical SMILES for 3-ethyl-1-N-heptyl-2-N,2-N-dimethylpentane-1,2-diamine is CCCCCCCNCC(C(CC)CC)N(C)C.
What is the InChIKey of 3-ethyl-1-N-heptyl-2-N,2-N-dimethylpentane-1,2-diamine?
The InChIKey is IBMZULOVBSZIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N2/c1-6-9-10-11-12-13-17-14-16(18(4)5)15(7-2)8-3/h15-17H,6-14H2,1-5H3.
What are the key properties of 3-ethyl-1-N-heptyl-2-N,2-N-dimethylpentane-1,2-diamine?
3-ethyl-1-N-heptyl-2-N,2-N-dimethylpentane-1,2-diamine has a molecular weight of 256.48 g/mol, XLogP of 3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-N-heptyl-2-N,2-N-dimethylpentane-1,2-diamine is sourced from PubChem (CID 43130327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).