N-butoxypyrrolidin-3-amine

C8H18N2O — CID 89322428

IUPACN-butoxypyrrolidin-3-amine
SMILESCCCCONC1CCNC1
InChIInChI=1S/C8H18N2O/c1-2-3-6-11-10-8-4-5-9-7-8/h8-10H,2-7H2,1H3
InChIKeyPPFASGMGSWZVPU-UHFFFAOYSA-N
MW158.25 g/mol
LogP0.67
Rot. Bonds5

About N-butoxypyrrolidin-3-amine

N-butoxypyrrolidin-3-amine (PubChem CID 89322428) has the molecular formula C8H18N2O and a molecular weight of 158.25 g/mol. Its IUPAC name is N-butoxypyrrolidin-3-amine.

Molecular Properties

Compound NameN-butoxypyrrolidin-3-amine
PubChem CID89322428
Molecular FormulaC8H18N2O
Molecular Weight158.25 g/mol
Exact Mass158.14
IUPAC NameN-butoxypyrrolidin-3-amine
SMILESCCCCONC1CCNC1
InChIInChI=1S/C8H18N2O/c1-2-3-6-11-10-8-4-5-9-7-8/h8-10H,2-7H2,1H3
InChIKeyPPFASGMGSWZVPU-UHFFFAOYSA-N
XLogP0.67
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 50.67
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-butoxypyrrolidin-3-amine?
The IUPAC name of N-butoxypyrrolidin-3-amine (CID 89322428) is N-butoxypyrrolidin-3-amine.
What is the SMILES notation for N-butoxypyrrolidin-3-amine?
The canonical SMILES for N-butoxypyrrolidin-3-amine is CCCCONC1CCNC1.
What is the InChIKey of N-butoxypyrrolidin-3-amine?
The InChIKey is PPFASGMGSWZVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O/c1-2-3-6-11-10-8-4-5-9-7-8/h8-10H,2-7H2,1H3.
What are the key properties of N-butoxypyrrolidin-3-amine?
N-butoxypyrrolidin-3-amine has a molecular weight of 158.25 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butoxypyrrolidin-3-amine is sourced from PubChem (CID 89322428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).