N-methylbutan-1-amine;prop-2-enoic acid

C8H17NO2 — CID 174988649

IUPACN-methylbutan-1-amine;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCNC
InChIInChI=1S/C5H13N.C3H4O2/c1-3-4-5-6-2;1-2-3(4)5/h6H,3-5H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyPKXNHILHTKGDRF-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.26
Rot. Bonds4

About N-methylbutan-1-amine;prop-2-enoic acid

N-methylbutan-1-amine;prop-2-enoic acid (PubChem CID 174988649) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is N-methylbutan-1-amine;prop-2-enoic acid.

Molecular Properties

Compound NameN-methylbutan-1-amine;prop-2-enoic acid
PubChem CID174988649
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC NameN-methylbutan-1-amine;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCNC
InChIInChI=1S/C5H13N.C3H4O2/c1-3-4-5-6-2;1-2-3(4)5/h6H,3-5H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyPKXNHILHTKGDRF-UHFFFAOYSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methylbutan-1-amine;prop-2-enoic acid?
The IUPAC name of N-methylbutan-1-amine;prop-2-enoic acid (CID 174988649) is N-methylbutan-1-amine;prop-2-enoic acid.
What is the SMILES notation for N-methylbutan-1-amine;prop-2-enoic acid?
The canonical SMILES for N-methylbutan-1-amine;prop-2-enoic acid is C=CC(=O)O.CCCCNC.
What is the InChIKey of N-methylbutan-1-amine;prop-2-enoic acid?
The InChIKey is PKXNHILHTKGDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.C3H4O2/c1-3-4-5-6-2;1-2-3(4)5/h6H,3-5H2,1-2H3;2H,1H2,(H,4,5).
What are the key properties of N-methylbutan-1-amine;prop-2-enoic acid?
N-methylbutan-1-amine;prop-2-enoic acid has a molecular weight of 159.23 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylbutan-1-amine;prop-2-enoic acid is sourced from PubChem (CID 174988649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).