butan-1-amine;ethyl formate

C7H17NO2 — CID 145369908

IUPACbutan-1-amine;ethyl formate
SMILESCCCCN.CCOC=O
InChIInChI=1S/C4H11N.C3H6O2/c1-2-3-4-5;1-2-5-3-4/h2-5H2,1H3;3H,2H2,1H3
InChIKeySRJVDOFIGKZRPA-UHFFFAOYSA-N
MW147.22 g/mol
LogP0.92
Rot. Bonds4

About butan-1-amine;ethyl formate

butan-1-amine;ethyl formate (PubChem CID 145369908) has the molecular formula C7H17NO2 and a molecular weight of 147.22 g/mol. Its IUPAC name is butan-1-amine;ethyl formate.

Molecular Properties

Compound Namebutan-1-amine;ethyl formate
PubChem CID145369908
Molecular FormulaC7H17NO2
Molecular Weight147.22 g/mol
Exact Mass147.13
IUPAC Namebutan-1-amine;ethyl formate
SMILESCCCCN.CCOC=O
InChIInChI=1S/C4H11N.C3H6O2/c1-2-3-4-5;1-2-5-3-4/h2-5H2,1H3;3H,2H2,1H3
InChIKeySRJVDOFIGKZRPA-UHFFFAOYSA-N
XLogP0.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Butylazanium formate
CID 10909556
2-Methoxy-ethyl-ammonium formate
CID 134716574
1-Aminopropyl formate
CID 21756414
3-Aminopropyl formate
CID 54014224
1-Aminobutyl formate
CID 54260963
(3-Amino-2-methylpropyl) formate
CID 54333030
4-Aminobutyl formate
CID 54484676
1-Aminobutyl formate;silver
CID 87404682
(1-Amino-2-methylpropyl) formate
CID 90223964
Butan-1-amine;ethyl carbonochloridate
CID 90976832
[(1R)-1-amino-3-methylselanylpropyl] formate
CID 140583043
Propylazanium;propyl carbonate
CID 142757787

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;ethyl formate?
The IUPAC name of butan-1-amine;ethyl formate (CID 145369908) is butan-1-amine;ethyl formate.
What is the SMILES notation for butan-1-amine;ethyl formate?
The canonical SMILES for butan-1-amine;ethyl formate is CCCCN.CCOC=O.
What is the InChIKey of butan-1-amine;ethyl formate?
The InChIKey is SRJVDOFIGKZRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.C3H6O2/c1-2-3-4-5;1-2-5-3-4/h2-5H2,1H3;3H,2H2,1H3.
What are the key properties of butan-1-amine;ethyl formate?
butan-1-amine;ethyl formate has a molecular weight of 147.22 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;ethyl formate is sourced from PubChem (CID 145369908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).