(E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid

C9H18N2O2 — CID 103246575

IUPAC(E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid
SMILESCC(CCN(C)C)N/C=C/C(=O)O
InChIInChI=1S/C9H18N2O2/c1-8(5-7-11(2)3)10-6-4-9(12)13/h4,6,8,10H,5,7H2,1-3H3,(H,12,13)/b6-4+
InChIKeyPEKQPOWIQJYVQR-GQCTYLIASA-N
MW186.25 g/mol
LogP0.51
Rot. Bonds6

About (E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid

(E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid (PubChem CID 103246575) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid
PubChem CID103246575
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name(E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid
SMILESCC(CCN(C)C)N/C=C/C(=O)O
InChIInChI=1S/C9H18N2O2/c1-8(5-7-11(2)3)10-6-4-9(12)13/h4,6,8,10H,5,7H2,1-3H3,(H,12,13)/b6-4+
InChIKeyPEKQPOWIQJYVQR-GQCTYLIASA-N
XLogP0.51
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid
CID 103233776
(E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid
CID 103266015
(E)-3-(pent-4-en-2-ylamino)prop-2-enoic acid
CID 103265682
2-[4-(dimethylamino)butan-2-ylamino]-3-methylbutanoic acid
CID 103246578
N-[4-(dimethylamino)butan-2-yl]-2,2-dimethylpropanamide
CID 62044781
1-[4-(dimethylamino)butan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62096094
N-[4-(dimethylamino)butan-2-yl]pyrrolidine-1-carboxamide
CID 115596643
(2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid
CID 54968042
(E)-3-(but-3-en-2-ylamino)prop-2-enoic acid
CID 103264943
5-amino-N-[4-(dimethylamino)butan-2-yl]hexanamide
CID 82851936
(E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid
CID 131242265
(E)-3-(but-3-yn-2-ylamino)prop-2-enoic acid
CID 103267119

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid (CID 103246575) is (E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid is CC(CCN(C)C)N/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid?
The InChIKey is PEKQPOWIQJYVQR-GQCTYLIASA-N. The full InChI is InChI=1S/C9H18N2O2/c1-8(5-7-11(2)3)10-6-4-9(12)13/h4,6,8,10H,5,7H2,1-3H3,(H,12,13)/b6-4+.
What are the key properties of (E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid?
(E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid has a molecular weight of 186.25 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid is sourced from PubChem (CID 103246575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).