2,4-bis(3-amino-2-methylphenyl)pentan-3-one

C19H24N2O — CID 175239812

IUPAC2,4-bis(3-amino-2-methylphenyl)pentan-3-one
SMILESCc1c(N)cccc1C(C)C(=O)C(C)c1cccc(N)c1C
InChIInChI=1S/C19H24N2O/c1-11-15(7-5-9-17(11)20)13(3)19(22)14(4)16-8-6-10-18(21)12(16)2/h5-10,13-14H,20-21H2,1-4H3
InChIKeyOTRTXGJKTCRKPN-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.94
Rot. Bonds4

About 2,4-bis(3-amino-2-methylphenyl)pentan-3-one

2,4-bis(3-amino-2-methylphenyl)pentan-3-one (PubChem CID 175239812) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is 2,4-bis(3-amino-2-methylphenyl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(3-amino-2-methylphenyl)pentan-3-one
PubChem CID175239812
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name2,4-bis(3-amino-2-methylphenyl)pentan-3-one
SMILESCc1c(N)cccc1C(C)C(=O)C(C)c1cccc(N)c1C
InChIInChI=1S/C19H24N2O/c1-11-15(7-5-9-17(11)20)13(3)19(22)14(4)16-8-6-10-18(21)12(16)2/h5-10,13-14H,20-21H2,1-4H3
InChIKeyOTRTXGJKTCRKPN-UHFFFAOYSA-N
XLogP3.94
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-2-methylphenyl)-1-bromopropan-2-one
CID 118837938
3-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 55297682
2-amino-6-(1-chloroethyl)benzoic acid
CID 19612043
(3-amino-2-methylphenyl)-methoxymethanol
CID 167254366
2-(3-amino-2-methylphenyl)sulfinylpropanamide
CID 81190538
3-(1-amino-2,2-dimethylpropyl)-2-methylaniline
CID 130042028
3-amino-N-[1-(2-fluorophenyl)ethyl]-2-methylbenzamide
CID 61118167
3-amino-N-[1-(2-chlorophenyl)ethyl]-N,2-dimethylbenzamide
CID 61105024
3-amino-2-methylphenol;hydrate
CID 175262808
methyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate
CID 23120368
2-hydroxy-4-(2-methylphenyl)pentan-3-one
CID 66769752
(2S)-2-(2,3-dimethylphenyl)propanoyl chloride
CID 177150078

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-amino-2-methylphenyl)pentan-3-one?
The IUPAC name of 2,4-bis(3-amino-2-methylphenyl)pentan-3-one (CID 175239812) is 2,4-bis(3-amino-2-methylphenyl)pentan-3-one.
What is the SMILES notation for 2,4-bis(3-amino-2-methylphenyl)pentan-3-one?
The canonical SMILES for 2,4-bis(3-amino-2-methylphenyl)pentan-3-one is Cc1c(N)cccc1C(C)C(=O)C(C)c1cccc(N)c1C.
What is the InChIKey of 2,4-bis(3-amino-2-methylphenyl)pentan-3-one?
The InChIKey is OTRTXGJKTCRKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O/c1-11-15(7-5-9-17(11)20)13(3)19(22)14(4)16-8-6-10-18(21)12(16)2/h5-10,13-14H,20-21H2,1-4H3.
What are the key properties of 2,4-bis(3-amino-2-methylphenyl)pentan-3-one?
2,4-bis(3-amino-2-methylphenyl)pentan-3-one has a molecular weight of 296.41 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-amino-2-methylphenyl)pentan-3-one is sourced from PubChem (CID 175239812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).