3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate

C11H23N3O4 — CID 173489250

IUPAC3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate
SMILESCC(C)(C)CCCNC(=O)NCCCO[N+](=O)[O-]
InChIInChI=1S/C11H23N3O4/c1-11(2,3)6-4-7-12-10(15)13-8-5-9-18-14(16)17/h4-9H2,1-3H3,(H2,12,13,15)
InChIKeyBCMXCFUDXMXHFW-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.71
Rot. Bonds8

About 3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate

3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate (PubChem CID 173489250) has the molecular formula C11H23N3O4 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate.

Molecular Properties

Compound Name3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate
PubChem CID173489250
Molecular FormulaC11H23N3O4
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC Name3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate
SMILESCC(C)(C)CCCNC(=O)NCCCO[N+](=O)[O-]
InChIInChI=1S/C11H23N3O4/c1-11(2,3)6-4-7-12-10(15)13-8-5-9-18-14(16)17/h4-9H2,1-3H3,(H2,12,13,15)
InChIKeyBCMXCFUDXMXHFW-UHFFFAOYSA-N
XLogP1.71
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,6-dimethylheptyl nitrate
CID 58979754
(10,10-dimethyl-5-oxoundecyl) nitrate
CID 58859462
3-[(3-amino-3-methylbutanoyl)amino]propyl nitrate
CID 14210777
1-(6,6-dimethylheptyl)-3-pentylurea
CID 143912834
(6,6-dimethyl-3-oxoheptyl) nitrate
CID 58782341
(E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine
CID 59463868
4-nitrooxybutyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 59287782
1-cyclopropyl-3-(4,4-dimethylpentyl)urea
CID 110617831
[4-(methylamino)-4-oxobutyl] nitrate
CID 87324405
[5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate
CID 14799036
nitric acid;(2S)-2-(3-nitrooxypropylamino)propanoic acid
CID 118438191
bis(dibromonickel);bis(2-nitrooxyethyl nitrate)
CID 174625275

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate?
The IUPAC name of 3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate (CID 173489250) is 3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate.
What is the SMILES notation for 3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate?
The canonical SMILES for 3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate is CC(C)(C)CCCNC(=O)NCCCO[N+](=O)[O-].
What is the InChIKey of 3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate?
The InChIKey is BCMXCFUDXMXHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O4/c1-11(2,3)6-4-7-12-10(15)13-8-5-9-18-14(16)17/h4-9H2,1-3H3,(H2,12,13,15).
What are the key properties of 3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate?
3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate has a molecular weight of 261.32 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpentylcarbamoylamino)propyl nitrate is sourced from PubChem (CID 173489250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).