3-aminopropanenitrile;carbonic acid;2-ethylhexan-1-amine

C13H29N3O6 — CID 173088078

IUPAC3-aminopropanenitrile;carbonic acid;2-ethylhexan-1-amine
SMILESCCCCC(CC)CN.N#CCCN.O=C(O)O.O=C(O)O
InChIInChI=1S/C8H19N.C3H6N2.2CH2O3/c1-3-5-6-8(4-2)7-9;4-2-1-3-5;2*2-1(3)4/h8H,3-7,9H2,1-2H3;1-2,4H2;2*(H2,2,3,4)
InChIKeyVPAPPIKQQNJJQH-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.47
Rot. Bonds6

About 3-aminopropanenitrile;carbonic acid;2-ethylhexan-1-amine

3-aminopropanenitrile;carbonic acid;2-ethylhexan-1-amine (PubChem CID 173088078) has the molecular formula C13H29N3O6 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-aminopropanenitrile;carbonic acid;2-ethylhexan-1-amine.

Molecular Properties

Compound Name3-aminopropanenitrile;carbonic acid;2-ethylhexan-1-amine
PubChem CID173088078
Molecular FormulaC13H29N3O6
Molecular Weight323.39 g/mol
Exact Mass323.21
IUPAC Name3-aminopropanenitrile;carbonic acid;2-ethylhexan-1-amine
SMILESCCCCC(CC)CN.N#CCCN.O=C(O)O.O=C(O)O
InChIInChI=1S/C8H19N.C3H6N2.2CH2O3/c1-3-5-6-8(4-2)7-9;4-2-1-3-5;2*2-1(3)4/h8H,3-7,9H2,1-2H3;1-2,4H2;2*(H2,2,3,4)
InChIKeyVPAPPIKQQNJJQH-UHFFFAOYSA-N
XLogP2.47
TPSA190.89 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.39
LogP ≤ 52.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylhexan-1-amine;hydrate
CID 173045208
(2S)-2-ethylhexan-1-amine
CID 6999997
2-cyanoethylazanium;2-ethylhexylazanium;hydrogen carbonate
CID 140555065
2-ethylhexan-1-amine;dihydrochloride
CID 142641821
2-butylhexan-1-amine
CID 54041151
2-butylpropane-1,3-diamine;ethane
CID 142824010
2-ethylhexyl 2-(aminomethyl)-3-methylbutanoate
CID 65220547
1-amino-6-ethyl-3-methyldecan-4-one
CID 116594762
3-(2-ethylhexoxy)propanenitrile
CID 25053
2-ethylundecane-1,11-diamine
CID 118354607
3-(aminomethyl)-N-(2-cyanoethyl)-N-methylpentanamide
CID 81071138
6-hexyltridecanenitrile
CID 129015600

Frequently Asked Questions

What is the IUPAC name of 3-aminopropanenitrile;carbonic acid;2-ethylhexan-1-amine?
The IUPAC name of 3-aminopropanenitrile;carbonic acid;2-ethylhexan-1-amine (CID 173088078) is 3-aminopropanenitrile;carbonic acid;2-ethylhexan-1-amine.
What is the SMILES notation for 3-aminopropanenitrile;carbonic acid;2-ethylhexan-1-amine?
The canonical SMILES for 3-aminopropanenitrile;carbonic acid;2-ethylhexan-1-amine is CCCCC(CC)CN.N#CCCN.O=C(O)O.O=C(O)O.
What is the InChIKey of 3-aminopropanenitrile;carbonic acid;2-ethylhexan-1-amine?
The InChIKey is VPAPPIKQQNJJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C3H6N2.2CH2O3/c1-3-5-6-8(4-2)7-9;4-2-1-3-5;2*2-1(3)4/h8H,3-7,9H2,1-2H3;1-2,4H2;2*(H2,2,3,4).
What are the key properties of 3-aminopropanenitrile;carbonic acid;2-ethylhexan-1-amine?
3-aminopropanenitrile;carbonic acid;2-ethylhexan-1-amine has a molecular weight of 323.39 g/mol, XLogP of 2.47, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropanenitrile;carbonic acid;2-ethylhexan-1-amine is sourced from PubChem (CID 173088078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).