2-methylidenebutanamide;prop-2-en-1-amine;hydrochloride

C8H17ClN2O — CID 175534488

IUPAC2-methylidenebutanamide;prop-2-en-1-amine;hydrochloride
SMILESC=C(CC)C(N)=O.C=CCN.Cl
InChIInChI=1S/C5H9NO.C3H7N.ClH/c1-3-4(2)5(6)7;1-2-3-4;/h2-3H2,1H3,(H2,6,7);2H,1,3-4H2;1H
InChIKeyILHSIYYJNQVPKZ-UHFFFAOYSA-N
MW192.69 g/mol
LogP0.99
Rot. Bonds3

About 2-methylidenebutanamide;prop-2-en-1-amine;hydrochloride

2-methylidenebutanamide;prop-2-en-1-amine;hydrochloride (PubChem CID 175534488) has the molecular formula C8H17ClN2O and a molecular weight of 192.69 g/mol. Its IUPAC name is 2-methylidenebutanamide;prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name2-methylidenebutanamide;prop-2-en-1-amine;hydrochloride
PubChem CID175534488
Molecular FormulaC8H17ClN2O
Molecular Weight192.69 g/mol
Exact Mass192.10
IUPAC Name2-methylidenebutanamide;prop-2-en-1-amine;hydrochloride
SMILESC=C(CC)C(N)=O.C=CCN.Cl
InChIInChI=1S/C5H9NO.C3H7N.ClH/c1-3-4(2)5(6)7;1-2-3-4;/h2-3H2,1H3,(H2,6,7);2H,1,3-4H2;1H
InChIKeyILHSIYYJNQVPKZ-UHFFFAOYSA-N
XLogP0.99
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethylmethanamine;2-methylidenebutanamide
CID 87072562
but-1-ene;urea
CID 87757370
2-methylidenebutanamide;trimethylazanium;bromide
CID 87506814
prop-2-enyl 2-methylidenebutanoate
CID 12684713
methyl hydrogen sulfate;2-methylidenebutanamide
CID 90258655
(Z)-5-methylidenehept-3-en-4-amine
CID 162685549
azane;2-methylidenepent-4-enamide
CID 87195427
2-(aminomethyl)prop-2-enamide
CID 19089601
but-1-ene;bis(carbamothioic S-acid)
CID 87966489
2-methylidenepentanamide;prop-2-enamide
CID 157466233
hexadecanoic acid;2-methylidenebutanamide
CID 175059010
ethanesulfonic acid;prop-2-en-1-amine
CID 87401120

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanamide;prop-2-en-1-amine;hydrochloride?
The IUPAC name of 2-methylidenebutanamide;prop-2-en-1-amine;hydrochloride (CID 175534488) is 2-methylidenebutanamide;prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for 2-methylidenebutanamide;prop-2-en-1-amine;hydrochloride?
The canonical SMILES for 2-methylidenebutanamide;prop-2-en-1-amine;hydrochloride is C=C(CC)C(N)=O.C=CCN.Cl.
What is the InChIKey of 2-methylidenebutanamide;prop-2-en-1-amine;hydrochloride?
The InChIKey is ILHSIYYJNQVPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.C3H7N.ClH/c1-3-4(2)5(6)7;1-2-3-4;/h2-3H2,1H3,(H2,6,7);2H,1,3-4H2;1H.
What are the key properties of 2-methylidenebutanamide;prop-2-en-1-amine;hydrochloride?
2-methylidenebutanamide;prop-2-en-1-amine;hydrochloride has a molecular weight of 192.69 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanamide;prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 175534488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).