4-aminobutoxycarbamic acid

C5H12N2O3 — CID 87755942

IUPAC4-aminobutoxycarbamic acid
SMILESNCCCCONC(=O)O
InChIInChI=1S/C5H12N2O3/c6-3-1-2-4-10-7-5(8)9/h7H,1-4,6H2,(H,8,9)
InChIKeyNJAUCONHBKLBML-UHFFFAOYSA-N
MW148.16 g/mol
LogP-0.08
Rot. Bonds5

About 4-aminobutoxycarbamic acid

4-aminobutoxycarbamic acid (PubChem CID 87755942) has the molecular formula C5H12N2O3 and a molecular weight of 148.16 g/mol. Its IUPAC name is 4-aminobutoxycarbamic acid.

Molecular Properties

Compound Name4-aminobutoxycarbamic acid
PubChem CID87755942
Molecular FormulaC5H12N2O3
Molecular Weight148.16 g/mol
Exact Mass148.08
IUPAC Name4-aminobutoxycarbamic acid
SMILESNCCCCONC(=O)O
InChIInChI=1S/C5H12N2O3/c6-3-1-2-4-10-7-5(8)9/h7H,1-4,6H2,(H,8,9)
InChIKeyNJAUCONHBKLBML-UHFFFAOYSA-N
XLogP-0.08
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-aminobutoxyamino)-2-oxoacetate
CID 54552637
N-(12-aminododecoxy)hydroxylamine
CID 175865431
6-aminohexyl hydrogen carbonate;hydrochloride
CID 171616811
bis(6-aminohexyl) carbonate
CID 87932900
N"-(4-aminobutoxy)methanetriamine
CID 142009330
9-aminononyl carbamate
CID 87884060
ethane;ethyl 2-(13-aminotridecoxy)acetate
CID 144962312
2-[2-[2-(carboxyamino)oxyethoxy]ethoxy]acetic acid
CID 90201502
6-aminohexyl carbonate
CID 59921398
4-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]oxybutan-1-amine
CID 89358013
5-[2-[2-[2-(5-aminopentoxy)ethoxy]ethoxy]ethoxy]pentanoic acid
CID 137483570
7-(6-aminohexoxy)heptan-2-one
CID 146201806

Frequently Asked Questions

What is the IUPAC name of 4-aminobutoxycarbamic acid?
The IUPAC name of 4-aminobutoxycarbamic acid (CID 87755942) is 4-aminobutoxycarbamic acid.
What is the SMILES notation for 4-aminobutoxycarbamic acid?
The canonical SMILES for 4-aminobutoxycarbamic acid is NCCCCONC(=O)O.
What is the InChIKey of 4-aminobutoxycarbamic acid?
The InChIKey is NJAUCONHBKLBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O3/c6-3-1-2-4-10-7-5(8)9/h7H,1-4,6H2,(H,8,9).
What are the key properties of 4-aminobutoxycarbamic acid?
4-aminobutoxycarbamic acid has a molecular weight of 148.16 g/mol, XLogP of -0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutoxycarbamic acid is sourced from PubChem (CID 87755942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).