[bis(2-ethylhexyl)amino]carbamic acid

C17H36N2O2 — CID 174534036

IUPAC[bis(2-ethylhexyl)amino]carbamic acid
SMILESCCCCC(CC)CN(CC(CC)CCCC)NC(=O)O
InChIInChI=1S/C17H36N2O2/c1-5-9-11-15(7-3)13-19(18-17(20)21)14-16(8-4)12-10-6-2/h15-16,18H,5-14H2,1-4H3,(H,20,21)
InChIKeyKHRBUEQFEWRLHD-UHFFFAOYSA-N
MW300.49 g/mol
LogP4.90
Rot. Bonds13

About [bis(2-ethylhexyl)amino]carbamic acid

[bis(2-ethylhexyl)amino]carbamic acid (PubChem CID 174534036) has the molecular formula C17H36N2O2 and a molecular weight of 300.49 g/mol. Its IUPAC name is [bis(2-ethylhexyl)amino]carbamic acid.

Molecular Properties

Compound Name[bis(2-ethylhexyl)amino]carbamic acid
PubChem CID174534036
Molecular FormulaC17H36N2O2
Molecular Weight300.49 g/mol
Exact Mass300.28
IUPAC Name[bis(2-ethylhexyl)amino]carbamic acid
SMILESCCCCC(CC)CN(CC(CC)CCCC)NC(=O)O
InChIInChI=1S/C17H36N2O2/c1-5-9-11-15(7-3)13-19(18-17(20)21)14-16(8-4)12-10-6-2/h15-16,18H,5-14H2,1-4H3,(H,20,21)
InChIKeyKHRBUEQFEWRLHD-UHFFFAOYSA-N
XLogP4.90
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-[carboxy(2-ethylhexyl)amino]ethenyl]-(2-ethylhexyl)carbamic acid
CID 21150840
bis(2-ethylhexyl)carbamothioic S-acid
CID 25087104
1,1,2,2-tetrakis(2-ethylhexyl)hydrazine
CID 123650144
N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide
CID 20752277
(2-ethylhexylamino)carbamic acid
CID 151602670
methyl 2-[2-ethylhexyl(methyl)amino]acetate
CID 62026323
2-chloro-N,N-bis[(2R)-2-ethylhexyl]acetamide
CID 129361637
2-ethyl-N,N-bis(2-ethylhexyl)hexan-1-amine;hydrochloride
CID 23468552
sodium;3-[2-ethylhexyl(2-hydroxyethyl)amino]propanoic acid;hydride
CID 175041251
2-[bis[2-[bis(2-ethylhexyl)amino]-2-oxoethyl]amino]acetic acid
CID 138501386
2,2-diethyl-N,N,N',N'-tetrakis(2-ethylhexyl)propanediamide
CID 20752249
N,N-bis[(2R)-2-ethylhexyl]-2-[2-[[(2S)-2-ethylhexyl]-[(2R)-2-ethylhexyl]amino]-2-oxoethoxy]acetamide
CID 125400279

Frequently Asked Questions

What is the IUPAC name of [bis(2-ethylhexyl)amino]carbamic acid?
The IUPAC name of [bis(2-ethylhexyl)amino]carbamic acid (CID 174534036) is [bis(2-ethylhexyl)amino]carbamic acid.
What is the SMILES notation for [bis(2-ethylhexyl)amino]carbamic acid?
The canonical SMILES for [bis(2-ethylhexyl)amino]carbamic acid is CCCCC(CC)CN(CC(CC)CCCC)NC(=O)O.
What is the InChIKey of [bis(2-ethylhexyl)amino]carbamic acid?
The InChIKey is KHRBUEQFEWRLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O2/c1-5-9-11-15(7-3)13-19(18-17(20)21)14-16(8-4)12-10-6-2/h15-16,18H,5-14H2,1-4H3,(H,20,21).
What are the key properties of [bis(2-ethylhexyl)amino]carbamic acid?
[bis(2-ethylhexyl)amino]carbamic acid has a molecular weight of 300.49 g/mol, XLogP of 4.90, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-ethylhexyl)amino]carbamic acid is sourced from PubChem (CID 174534036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).