[3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone

C18H23N3O — CID 167198862

IUPAC[3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone
SMILESCCCCNc1ccc(C(=O)c2ccc(N)c(C)c2)cc1N
InChIInChI=1S/C18H23N3O/c1-3-4-9-21-17-8-6-14(11-16(17)20)18(22)13-5-7-15(19)12(2)10-13/h5-8,10-11,21H,3-4,9,19-20H2,1-2H3
InChIKeyBEUDMTWRJSJDGQ-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.60
Rot. Bonds6

About [3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone

[3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone (PubChem CID 167198862) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is [3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone
PubChem CID167198862
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name[3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone
SMILESCCCCNc1ccc(C(=O)c2ccc(N)c(C)c2)cc1N
InChIInChI=1S/C18H23N3O/c1-3-4-9-21-17-8-6-14(11-16(17)20)18(22)13-5-7-15(19)12(2)10-13/h5-8,10-11,21H,3-4,9,19-20H2,1-2H3
InChIKeyBEUDMTWRJSJDGQ-UHFFFAOYSA-N
XLogP3.60
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-ethyl-4-(pentylamino)benzamide
CID 82999753
4-(heptylamino)-3-methylbenzamide
CID 43706885
ethyl 3-amino-4-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240798
4-amino-3-methyl-N-octylbenzamide
CID 115565914
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
[3-amino-4-(butylamino)phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 156640770
ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate
CID 61306021
4-amino-N,N-dibutyl-3-methylbenzamide
CID 28982328
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280
3-(butylamino)-N,4-dimethylbenzamide
CID 43726955
ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
CID 115521859
methyl 3-amino-4-(3-ethoxypropylamino)benzoate
CID 61305858

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone?
The IUPAC name of [3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone (CID 167198862) is [3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone.
What is the SMILES notation for [3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone?
The canonical SMILES for [3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone is CCCCNc1ccc(C(=O)c2ccc(N)c(C)c2)cc1N.
What is the InChIKey of [3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone?
The InChIKey is BEUDMTWRJSJDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-3-4-9-21-17-8-6-14(11-16(17)20)18(22)13-5-7-15(19)12(2)10-13/h5-8,10-11,21H,3-4,9,19-20H2,1-2H3.
What are the key properties of [3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone?
[3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone has a molecular weight of 297.40 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(butylamino)phenyl]-(4-amino-3-methylphenyl)methanone is sourced from PubChem (CID 167198862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).