[4-[(2-aminopropanoylamino)methyl]cyclohexyl] nitrate

C10H19N3O4 — CID 67862459

IUPAC[4-[(2-aminopropanoylamino)methyl]cyclohexyl] nitrate
SMILESCC(N)C(=O)NCC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C10H19N3O4/c1-7(11)10(14)12-6-8-2-4-9(5-3-8)17-13(15)16/h7-9H,2-6,11H2,1H3,(H,12,14)
InChIKeyIETSHIVOMFKYME-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.22
Rot. Bonds5

About [4-[(2-aminopropanoylamino)methyl]cyclohexyl] nitrate

[4-[(2-aminopropanoylamino)methyl]cyclohexyl] nitrate (PubChem CID 67862459) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is [4-[(2-aminopropanoylamino)methyl]cyclohexyl] nitrate.

Molecular Properties

Compound Name[4-[(2-aminopropanoylamino)methyl]cyclohexyl] nitrate
PubChem CID67862459
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Name[4-[(2-aminopropanoylamino)methyl]cyclohexyl] nitrate
SMILESCC(N)C(=O)NCC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C10H19N3O4/c1-7(11)10(14)12-6-8-2-4-9(5-3-8)17-13(15)16/h7-9H,2-6,11H2,1H3,(H,12,14)
InChIKeyIETSHIVOMFKYME-UHFFFAOYSA-N
XLogP0.22
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(cyclopropylmethyl)propanamide
CID 24690233
(2S)-2-amino-N-[(4-methoxycyclohexyl)methyl]propanamide
CID 119327659
[4-(acetamidomethyl)cyclohexyl] nitrate
CID 15133129
(2S)-2-amino-N-[(4-ethylcyclohexyl)methyl]propanamide
CID 61149083
2-amino-N-(cyclohexylmethyl)propanamide
CID 43215382
2-amino-N-(cyclooctylmethyl)propanamide;hydrochloride
CID 119299452
(2R)-2-amino-N-[(4-tert-butylcyclohexyl)methyl]propanamide;hydrochloride
CID 119337815
2-amino-N-[(3-hydroxycyclopentyl)methyl]propanamide
CID 106134063
(2S)-2-amino-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]propanamide
CID 61149354
(2R)-2-amino-N-[(1-propylpiperidin-4-yl)methyl]propanamide
CID 119861450
N-(cyclopropylmethyl)-2-hydroxypropanamide
CID 131088894
(2S)-2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 61146973

Frequently Asked Questions

What is the IUPAC name of [4-[(2-aminopropanoylamino)methyl]cyclohexyl] nitrate?
The IUPAC name of [4-[(2-aminopropanoylamino)methyl]cyclohexyl] nitrate (CID 67862459) is [4-[(2-aminopropanoylamino)methyl]cyclohexyl] nitrate.
What is the SMILES notation for [4-[(2-aminopropanoylamino)methyl]cyclohexyl] nitrate?
The canonical SMILES for [4-[(2-aminopropanoylamino)methyl]cyclohexyl] nitrate is CC(N)C(=O)NCC1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of [4-[(2-aminopropanoylamino)methyl]cyclohexyl] nitrate?
The InChIKey is IETSHIVOMFKYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4/c1-7(11)10(14)12-6-8-2-4-9(5-3-8)17-13(15)16/h7-9H,2-6,11H2,1H3,(H,12,14).
What are the key properties of [4-[(2-aminopropanoylamino)methyl]cyclohexyl] nitrate?
[4-[(2-aminopropanoylamino)methyl]cyclohexyl] nitrate has a molecular weight of 245.28 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-aminopropanoylamino)methyl]cyclohexyl] nitrate is sourced from PubChem (CID 67862459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).