[1-[2-(2,2-dimethylbutylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid

C14H29N3O3 — CID 144530194

IUPAC[1-[2-(2,2-dimethylbutylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCCC(C)(C)CNCCNC(=O)C(C)(C)N(C)C(=O)O
InChIInChI=1S/C14H29N3O3/c1-7-13(2,3)10-15-8-9-16-11(18)14(4,5)17(6)12(19)20/h15H,7-10H2,1-6H3,(H,16,18)(H,19,20)
InChIKeyRATPTAQEBNHPOJ-UHFFFAOYSA-N
MW287.40 g/mol
LogP1.52
Rot. Bonds8

About [1-[2-(2,2-dimethylbutylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid

[1-[2-(2,2-dimethylbutylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 144530194) has the molecular formula C14H29N3O3 and a molecular weight of 287.40 g/mol. Its IUPAC name is [1-[2-(2,2-dimethylbutylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[2-(2,2-dimethylbutylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid
PubChem CID144530194
Molecular FormulaC14H29N3O3
Molecular Weight287.40 g/mol
Exact Mass287.22
IUPAC Name[1-[2-(2,2-dimethylbutylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCCC(C)(C)CNCCNC(=O)C(C)(C)N(C)C(=O)O
InChIInChI=1S/C14H29N3O3/c1-7-13(2,3)10-15-8-9-16-11(18)14(4,5)17(6)12(19)20/h15H,7-10H2,1-6H3,(H,16,18)(H,19,20)
InChIKeyRATPTAQEBNHPOJ-UHFFFAOYSA-N
XLogP1.52
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,2-dimethylbutylamino)ethyl]-2-methylpropanamide
CID 146594177
3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea
CID 83116818
tert-butyl 3-(2,2-dimethylbutylamino)propanoate
CID 103700008
2-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methylpropanamide
CID 83111827
2-(2,2-dimethylbutylamino)-N-methyl-N-propan-2-ylacetamide
CID 103461330
3-(2,2-dimethylbutylamino)-2-methylpropanoic acid
CID 103461240
N-(2-aminoethyl)-N'-(2,2-dimethylbutyl)oxamide
CID 103460009
2,2-dimethyl-N-pentylbutan-1-amine
CID 103698372
2-amino-N-(2,2-dimethylbutyl)-2-ethylbutanamide
CID 103461588
3-[2-[(2-hydroxy-2-phenylpropyl)amino]ethyl]-1,1-dimethylurea
CID 83120713
[3-(butylamino)-2,2-dimethylpropyl]urea
CID 22381207
2-carbamothioyl-N-(2,2-dimethylbutyl)-2-methylbutanamide
CID 103461801

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,2-dimethylbutylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [1-[2-(2,2-dimethylbutylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid (CID 144530194) is [1-[2-(2,2-dimethylbutylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[2-(2,2-dimethylbutylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [1-[2-(2,2-dimethylbutylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid is CCC(C)(C)CNCCNC(=O)C(C)(C)N(C)C(=O)O.
What is the InChIKey of [1-[2-(2,2-dimethylbutylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is RATPTAQEBNHPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O3/c1-7-13(2,3)10-15-8-9-16-11(18)14(4,5)17(6)12(19)20/h15H,7-10H2,1-6H3,(H,16,18)(H,19,20).
What are the key properties of [1-[2-(2,2-dimethylbutylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid?
[1-[2-(2,2-dimethylbutylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 287.40 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,2-dimethylbutylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 144530194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).