1-aminopropyl 3-amino-2-oxopropanimidate

C6H13N3O2 — CID 159802756

IUPAC1-aminopropyl 3-amino-2-oxopropanimidate
SMILES[H]/N=C(\OC(N)CC)C(=O)CN
InChIInChI=1S/C6H13N3O2/c1-2-5(8)11-6(9)4(10)3-7/h5,9H,2-3,7-8H2,1H3/b9-6-
InChIKeyNJZUCTUNSUHMNM-TWGQIWQCSA-N
MW159.19 g/mol
LogP-0.80
Rot. Bonds4

About 1-aminopropyl 3-amino-2-oxopropanimidate

1-aminopropyl 3-amino-2-oxopropanimidate (PubChem CID 159802756) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-aminopropyl 3-amino-2-oxopropanimidate.

Molecular Properties

Compound Name1-aminopropyl 3-amino-2-oxopropanimidate
PubChem CID159802756
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Name1-aminopropyl 3-amino-2-oxopropanimidate
SMILES[H]/N=C(\OC(N)CC)C(=O)CN
InChIInChI=1S/C6H13N3O2/c1-2-5(8)11-6(9)4(10)3-7/h5,9H,2-3,7-8H2,1H3/b9-6-
InChIKeyNJZUCTUNSUHMNM-TWGQIWQCSA-N
XLogP-0.80
TPSA102.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-aminopropyl butanoate
CID 174612990
1-aminopropyl methoxymethyl carbonate
CID 90464297
1-aminopropyl prop-2-enoate;butane
CID 87190109
1-aminopropyl 2-(hydroxymethyl)prop-2-enoate
CID 141415033
1-aminopropyl hexadecanoate
CID 87346245
butyl 2-imino-2-propan-2-yloxyacetate;hydrochloride
CID 11333560
1-aminopropyl 2-methylbenzoate
CID 174943529
1-aminopropyl benzoate;copper
CID 70588917
1-aminopropyl 2-(2,2-dimethylhydrazinyl)acetate
CID 19853524
ethyl 3-fluoro-2-iminopentanoate
CID 175270794
pentan-3-yl (Z)-2-methylbut-2-enimidate
CID 146647586
(3-amino-2-methylpentan-2-yl) acetate
CID 174797073

Frequently Asked Questions

What is the IUPAC name of 1-aminopropyl 3-amino-2-oxopropanimidate?
The IUPAC name of 1-aminopropyl 3-amino-2-oxopropanimidate (CID 159802756) is 1-aminopropyl 3-amino-2-oxopropanimidate.
What is the SMILES notation for 1-aminopropyl 3-amino-2-oxopropanimidate?
The canonical SMILES for 1-aminopropyl 3-amino-2-oxopropanimidate is [H]/N=C(\OC(N)CC)C(=O)CN.
What is the InChIKey of 1-aminopropyl 3-amino-2-oxopropanimidate?
The InChIKey is NJZUCTUNSUHMNM-TWGQIWQCSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-2-5(8)11-6(9)4(10)3-7/h5,9H,2-3,7-8H2,1H3/b9-6-.
What are the key properties of 1-aminopropyl 3-amino-2-oxopropanimidate?
1-aminopropyl 3-amino-2-oxopropanimidate has a molecular weight of 159.19 g/mol, XLogP of -0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropyl 3-amino-2-oxopropanimidate is sourced from PubChem (CID 159802756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).