2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid

C18H29NO2 — CID 103247237

IUPAC2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid
SMILESCC(C)CCCC(C)NCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C18H29NO2/c1-13(2)6-5-7-14(3)19-12-16-8-10-17(11-9-16)15(4)18(20)21/h8-11,13-15,19H,5-7,12H2,1-4H3,(H,20,21)
InChIKeyMGNZAAIHVZBTSY-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.18
Rot. Bonds9

About 2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid

2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid (PubChem CID 103247237) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid
PubChem CID103247237
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid
SMILESCC(C)CCCC(C)NCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C18H29NO2/c1-13(2)6-5-7-14(3)19-12-16-8-10-17(11-9-16)15(4)18(20)21/h8-11,13-15,19H,5-7,12H2,1-4H3,(H,20,21)
InChIKeyMGNZAAIHVZBTSY-UHFFFAOYSA-N
XLogP4.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid
CID 106350938
N-[(4-bromophenyl)methyl]-6-methylheptan-2-amine
CID 18807565
2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid
CID 103265831
2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid
CID 103252197
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
4-(benzylamino)pentan-1-ol
CID 75356500
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
Ibuprofen (sodium)
CID 45052535
CID 175760114
CID 175760114
(4R)-4-[(4-methylphenyl)methylamino]pentan-1-ol
CID 97051524

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid (CID 103247237) is 2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid is CC(C)CCCC(C)NCc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid?
The InChIKey is MGNZAAIHVZBTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13(2)6-5-7-14(3)19-12-16-8-10-17(11-9-16)15(4)18(20)21/h8-11,13-15,19H,5-7,12H2,1-4H3,(H,20,21).
What are the key properties of 2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid?
2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid has a molecular weight of 291.44 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 103247237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).