2-[(4-methylpentylamino)methyl]prop-2-enoic acid

C10H19NO2 — CID 103242431

IUPAC2-[(4-methylpentylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCCCC(C)C)C(=O)O
InChIInChI=1S/C10H19NO2/c1-8(2)5-4-6-11-7-9(3)10(12)13/h8,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyUNDICCVSYMDHOW-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.65
Rot. Bonds7

About 2-[(4-methylpentylamino)methyl]prop-2-enoic acid

2-[(4-methylpentylamino)methyl]prop-2-enoic acid (PubChem CID 103242431) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-[(4-methylpentylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-methylpentylamino)methyl]prop-2-enoic acid
PubChem CID103242431
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name2-[(4-methylpentylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCCCC(C)C)C(=O)O
InChIInChI=1S/C10H19NO2/c1-8(2)5-4-6-11-7-9(3)10(12)13/h8,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyUNDICCVSYMDHOW-UHFFFAOYSA-N
XLogP1.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.65
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-[(5,5,5-Trifluoropentylamino)methyl]prop-2-enoic acid
CID 103262036
2-(Ethylaminomethyl)prop-2-enoic acid
CID 17787601
2-Methylprop-2-enoic acid;piperidine
CID 67914586
2-(Butylaminomethyl)prop-2-enoic acid
CID 87476634
2-[(Pentylamino)methyl]prop-2-enoic acid
CID 87503709
2-[(Heptylamino)methyl]prop-2-enoic acid
CID 87503931
2-[(Hexylamino)methyl]prop-2-enoic acid
CID 87504774
2-[(Octylamino)methyl]prop-2-enoic acid
CID 87504841
2-(Propylaminomethyl)prop-2-enoic acid
CID 87786127
N-methylhexan-1-amine;2-methylprop-2-enoic acid
CID 88104557
2-Methyl-4-(pentylamino)but-2-enoic acid
CID 90992572
2-[(Pentan-3-ylamino)methyl]prop-2-enoic acid
CID 103231120

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpentylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(4-methylpentylamino)methyl]prop-2-enoic acid (CID 103242431) is 2-[(4-methylpentylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4-methylpentylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4-methylpentylamino)methyl]prop-2-enoic acid is C=C(CNCCCC(C)C)C(=O)O.
What is the InChIKey of 2-[(4-methylpentylamino)methyl]prop-2-enoic acid?
The InChIKey is UNDICCVSYMDHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-8(2)5-4-6-11-7-9(3)10(12)13/h8,11H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-[(4-methylpentylamino)methyl]prop-2-enoic acid?
2-[(4-methylpentylamino)methyl]prop-2-enoic acid has a molecular weight of 185.27 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpentylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103242431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).