3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide

C12H18BrN3O — CID 81397433

IUPAC3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CN[C@@H](C)c1ccccc1Br)/C(N)=N/O
InChIInChI=1S/C12H18BrN3O/c1-8(12(14)16-17)7-15-9(2)10-5-3-4-6-11(10)13/h3-6,8-9,15,17H,7H2,1-2H3,(H2,14,16)/t8?,9-/m0/s1
InChIKeyKXTVCWDPEDWIHD-GKAPJAKFSA-N
MW300.20 g/mol
LogP2.48
Rot. Bonds5

About 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide

3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 81397433) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID81397433
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CN[C@@H](C)c1ccccc1Br)/C(N)=N/O
InChIInChI=1S/C12H18BrN3O/c1-8(12(14)16-17)7-15-9(2)10-5-3-4-6-11(10)13/h3-6,8-9,15,17H,7H2,1-2H3,(H2,14,16)/t8?,9-/m0/s1
InChIKeyKXTVCWDPEDWIHD-GKAPJAKFSA-N
XLogP2.48
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.48
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-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methylpropanoic acid
CID 81383114
3-[1-(2,4-dichlorophenyl)ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 77025241
N-[(1S)-1-(2-bromophenyl)ethyl]-2-methylbutan-1-amine
CID 81383492
N-[1-(2-bromophenyl)ethyl]-2-ethylbutan-1-amine
CID 43223398
3-[1-(2-bromophenyl)ethylamino]-1,1-difluoropropan-2-ol
CID 103787908
1-[[(1R)-1-(2-bromophenyl)ethyl]amino]-3-(diethylamino)propan-2-ol
CID 81383192
1-[[(1S)-1-(2-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol
CID 81383910
2-[1-(2-bromophenyl)ethylamino]-1-cyclopropylethanol
CID 63294580
N-[1-(2-bromophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79195760
N'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide
CID 81373958
N-[1-(2-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61168179
N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine
CID 115865718

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide (CID 81397433) is 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide is CC(CN[C@@H](C)c1ccccc1Br)/C(N)=N/O.
What is the InChIKey of 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is KXTVCWDPEDWIHD-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-8(12(14)16-17)7-15-9(2)10-5-3-4-6-11(10)13/h3-6,8-9,15,17H,7H2,1-2H3,(H2,14,16)/t8?,9-/m0/s1.
What are the key properties of 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide?
3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 300.20 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(2-bromophenyl)ethyl]amino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 81397433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).