3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide

C16H18BrN3O — CID 81352927

IUPAC3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESC[C@H](NCc1cccc(/C(N)=N/O)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3O/c1-11(13-5-7-15(17)8-6-13)19-10-12-3-2-4-14(9-12)16(18)20-21/h2-9,11,19,21H,10H2,1H3,(H2,18,20)/t11-/m0/s1
InChIKeyIQPPGZWXJMOCQX-NSHDSACASA-N
MW348.24 g/mol
LogP3.39
Rot. Bonds5

About 3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide

3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 81352927) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID81352927
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESC[C@H](NCc1cccc(/C(N)=N/O)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3O/c1-11(13-5-7-15(17)8-6-13)19-10-12-3-2-4-14(9-12)16(18)20-21/h2-9,11,19,21H,10H2,1H3,(H2,18,20)/t11-/m0/s1
InChIKeyIQPPGZWXJMOCQX-NSHDSACASA-N
XLogP3.39
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[[1-(4-bromophenyl)ethylamino]methyl]phenyl]methanol
CID 103729618
N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 77032298
1-(4-bromophenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 43181981
1-(4-bromophenyl)-N-[(3-cyclopropylphenyl)methyl]ethanamine
CID 79979302
3-[[[(1S)-1-phenylethyl]amino]methyl]benzamide
CID 28564891
(1R)-1-(4-bromophenyl)-N-[(3-cyclopropylphenyl)methyl]ethanamine
CID 81354119
3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029133
N'-hydroxy-3-[(2,3,3-trimethylbutylamino)methyl]benzenecarboximidamide
CID 83144415
2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide
CID 77030886
3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide
CID 43664717
(1S)-N-[(3-bromophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81349778
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol
CID 81353571

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide (CID 81352927) is 3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide is C[C@H](NCc1cccc(/C(N)=N/O)c1)c1ccc(Br)cc1.
What is the InChIKey of 3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is IQPPGZWXJMOCQX-NSHDSACASA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-11(13-5-7-15(17)8-6-13)19-10-12-3-2-4-14(9-12)16(18)20-21/h2-9,11,19,21H,10H2,1H3,(H2,18,20)/t11-/m0/s1.
What are the key properties of 3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide?
3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 348.24 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 81352927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).