3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid

C18H27NO2 — CID 76912093

IUPAC3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCCCN(Cc1cccc(C=CC(=O)O)c1)C(C)CC
InChIInChI=1S/C18H27NO2/c1-4-6-12-19(15(3)5-2)14-17-9-7-8-16(13-17)10-11-18(20)21/h7-11,13,15H,4-6,12,14H2,1-3H3,(H,20,21)
InChIKeyPDDPYONMLXKJDV-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.18
Rot. Bonds9

About 3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid

3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76912093) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76912093
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCCCN(Cc1cccc(C=CC(=O)O)c1)C(C)CC
InChIInChI=1S/C18H27NO2/c1-4-6-12-19(15(3)5-2)14-17-9-7-8-16(13-17)10-11-18(20)21/h7-11,13,15H,4-6,12,14H2,1-3H3,(H,20,21)
InChIKeyPDDPYONMLXKJDV-UHFFFAOYSA-N
XLogP4.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375462
(E)-3-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54994969
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294
(E)-3-[3-[[3-hydroxybutyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 113499840
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907706
3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid
CID 77017482
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974678
3-(3-hex-1-enylphenyl)prop-2-enoic acid
CID 57256540
(E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061618

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76912093) is 3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid is CCCCN(Cc1cccc(C=CC(=O)O)c1)C(C)CC.
What is the InChIKey of 3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is PDDPYONMLXKJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-6-12-19(15(3)5-2)14-17-9-7-8-16(13-17)10-11-18(20)21/h7-11,13,15H,4-6,12,14H2,1-3H3,(H,20,21).
What are the key properties of 3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 289.42 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76912093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).