1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone

C16H18N2O3 — CID 70645632

IUPAC1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone
SMILESCOc1ccc(CNc2ccc(C(=O)CO)cc2N)cc1
InChIInChI=1S/C16H18N2O3/c1-21-13-5-2-11(3-6-13)9-18-15-7-4-12(8-14(15)17)16(20)10-19/h2-8,18-19H,9-10,17H2,1H3
InChIKeyHFXHHJXRLWSHHP-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.06
Rot. Bonds6

About 1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone

1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone (PubChem CID 70645632) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone
PubChem CID70645632
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone
SMILESCOc1ccc(CNc2ccc(C(=O)CO)cc2N)cc1
InChIInChI=1S/C16H18N2O3/c1-21-13-5-2-11(3-6-13)9-18-15-7-4-12(8-14(15)17)16(20)10-19/h2-8,18-19H,9-10,17H2,1H3
InChIKeyHFXHHJXRLWSHHP-UHFFFAOYSA-N
XLogP2.06
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone
CID 70645631
1-N-[(4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine;hydrochloride
CID 91826509
4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 28903349
methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate
CID 46344411
3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide
CID 107231481
2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine
CID 115126731
1-(3-amino-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]ethanone
CID 82258345
1-[3-amino-4-[(4-methylphenyl)methylamino]phenyl]ethanone
CID 82482011
2,4-dimethoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 18316983
3-amino-4-[(4-fluorophenyl)methylamino]-N-methylbenzamide
CID 82988834
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
N-(2-aminophenyl)-4-[(4-methoxy-2-methylanilino)methyl]benzamide
CID 22478761

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone (CID 70645632) is 1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone is COc1ccc(CNc2ccc(C(=O)CO)cc2N)cc1.
What is the InChIKey of 1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone?
The InChIKey is HFXHHJXRLWSHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-21-13-5-2-11(3-6-13)9-18-15-7-4-12(8-14(15)17)16(20)10-19/h2-8,18-19H,9-10,17H2,1H3.
What are the key properties of 1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone?
1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone has a molecular weight of 286.33 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 70645632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).