2-[(3-methylbutylamino)methyl]prop-2-enoic acid

C9H17NO2 — CID 103233297

IUPAC2-[(3-methylbutylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCCC(C)C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-7(2)4-5-10-6-8(3)9(11)12/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyNCZCFJAJAWDVGD-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.26
Rot. Bonds6

About 2-[(3-methylbutylamino)methyl]prop-2-enoic acid

2-[(3-methylbutylamino)methyl]prop-2-enoic acid (PubChem CID 103233297) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-[(3-methylbutylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-methylbutylamino)methyl]prop-2-enoic acid
PubChem CID103233297
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-[(3-methylbutylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCCC(C)C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-7(2)4-5-10-6-8(3)9(11)12/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyNCZCFJAJAWDVGD-UHFFFAOYSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
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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Related Compounds

2-Carboxyprop-2-enyl(dimethyl)azanium
CID 134854492
2-[(4,4,4-Trifluorobutylamino)methyl]prop-2-enoic acid
CID 103261921
2-(Ethylaminomethyl)prop-2-enoic acid
CID 17787601
2-(Methylaminomethyl)prop-2-enoic acid
CID 20146063
2-[(Propan-2-ylamino)methyl]prop-2-enoic acid
CID 23286806
2-[(2-Methylprop-2-enoylamino)methyl]butanoic acid
CID 54090145
2-[(Tert-butylamino)methyl]prop-2-enoic acid
CID 56979824
2-[(Dibutylamino)methyl]prop-2-enoic acid
CID 64114184
2-[(Prop-2-enylamino)methyl]prop-2-enoic acid
CID 87163444
N'-ethylpropane-1,3-diamine;2-methylprop-2-enoic acid
CID 87238124
3-(Butylamino)-2-methylidenebutanoic acid
CID 87330560
2-(Butylaminomethyl)prop-2-enoic acid
CID 87476634

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylbutylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-methylbutylamino)methyl]prop-2-enoic acid (CID 103233297) is 2-[(3-methylbutylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-methylbutylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-methylbutylamino)methyl]prop-2-enoic acid is C=C(CNCCC(C)C)C(=O)O.
What is the InChIKey of 2-[(3-methylbutylamino)methyl]prop-2-enoic acid?
The InChIKey is NCZCFJAJAWDVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(2)4-5-10-6-8(3)9(11)12/h7,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-[(3-methylbutylamino)methyl]prop-2-enoic acid?
2-[(3-methylbutylamino)methyl]prop-2-enoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylbutylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103233297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).