2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide

C14H22N2O3 — CID 88622660

IUPAC2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide
SMILESCCC(C)NCc1ccccc1C(=O)O.CNC=O
InChIInChI=1S/C12H17NO2.C2H5NO/c1-3-9(2)13-8-10-6-4-5-7-11(10)12(14)15;1-3-2-4/h4-7,9,13H,3,8H2,1-2H3,(H,14,15);2H,1H3,(H,3,4)
InChIKeyUIWXPRAASKGWRM-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.64
Rot. Bonds6

About 2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide

2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide (PubChem CID 88622660) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide.

Molecular Properties

Compound Name2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide
PubChem CID88622660
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide
SMILESCCC(C)NCc1ccccc1C(=O)O.CNC=O
InChIInChI=1S/C12H17NO2.C2H5NO/c1-3-9(2)13-8-10-6-4-5-7-11(10)12(14)15;1-3-2-4/h4-7,9,13H,3,8H2,1-2H3,(H,14,15);2H,1H3,(H,3,4)
InChIKeyUIWXPRAASKGWRM-UHFFFAOYSA-N
XLogP1.64
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid
CID 103238312
2-[(5-methylhexan-2-ylamino)methyl]benzoic acid
CID 103252215
2-[(but-3-en-2-ylamino)methyl]benzoic acid
CID 103264945
2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid
CID 66527773
N-[(2-methylphenyl)methyl]butan-2-amine chloride
CID 19629109
2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258886
2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258145
2-(2-oxobutyl)benzoic acid
CID 12758327
2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid
CID 22569061
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245773
N-[(2-phenylphenyl)methyl]butan-2-amine
CID 165473157
2-ethylbenzoic acid;tungsten
CID 23518478

Frequently Asked Questions

What is the IUPAC name of 2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide?
The IUPAC name of 2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide (CID 88622660) is 2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide.
What is the SMILES notation for 2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide?
The canonical SMILES for 2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide is CCC(C)NCc1ccccc1C(=O)O.CNC=O.
What is the InChIKey of 2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide?
The InChIKey is UIWXPRAASKGWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.C2H5NO/c1-3-9(2)13-8-10-6-4-5-7-11(10)12(14)15;1-3-2-4/h4-7,9,13H,3,8H2,1-2H3,(H,14,15);2H,1H3,(H,3,4).
What are the key properties of 2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide?
2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide has a molecular weight of 266.34 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide is sourced from PubChem (CID 88622660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).