3-[(S)-(2-amino-5-bromophenyl)-phenylmethyl]-1,1-dimethylurea

C16H18BrN3O — CID 40598667

IUPAC3-[(S)-(2-amino-5-bromophenyl)-phenylmethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@@H](c1ccccc1)c1cc(Br)ccc1N
InChIInChI=1S/C16H18BrN3O/c1-20(2)16(21)19-15(11-6-4-3-5-7-11)13-10-12(17)8-9-14(13)18/h3-10,15H,18H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyJXJMGRUPAPLWSZ-HNNXBMFYSA-N
MW348.24 g/mol
LogP3.39
Rot. Bonds3

About 3-[(S)-(2-amino-5-bromophenyl)-phenylmethyl]-1,1-dimethylurea

3-[(S)-(2-amino-5-bromophenyl)-phenylmethyl]-1,1-dimethylurea (PubChem CID 40598667) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-[(S)-(2-amino-5-bromophenyl)-phenylmethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(S)-(2-amino-5-bromophenyl)-phenylmethyl]-1,1-dimethylurea
PubChem CID40598667
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name3-[(S)-(2-amino-5-bromophenyl)-phenylmethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)N[C@@H](c1ccccc1)c1cc(Br)ccc1N
InChIInChI=1S/C16H18BrN3O/c1-20(2)16(21)19-15(11-6-4-3-5-7-11)13-10-12(17)8-9-14(13)18/h3-10,15H,18H2,1-2H3,(H,19,21)/t15-/m0/s1
InChIKeyJXJMGRUPAPLWSZ-HNNXBMFYSA-N
XLogP3.39
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-benzhydryl-1,1-dimethylurea
CID 2228466
2-[[(2-amino-5-bromophenyl)-(2-chlorophenyl)methyl]amino]acetic acid
CID 3844549
3-[(1R)-1-(2-aminophenyl)ethyl]-1,1-dimethylurea
CID 40601139
N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide
CID 123300953
(S)-N-[(2-amino-5-bromophenyl)-phenylmethyl]-N,2-dimethylpropane-2-sulfinamide
CID 163692464
1-(2-amino-5-bromophenyl)-1-(2-aminophenyl)propan-2-one
CID 174809504
(2R)-2-(dimethylcarbamoylamino)-2-phenylacetic acid
CID 59166508
4-bromo-2-[(2-chlorophenyl)-hydrazinylmethyl]aniline
CID 105263375
2-[[(S)-(2-amino-5-bromophenyl)-(2-chlorophenyl)methyl]amino]acetohydrazide
CID 1106502
2-(2-amino-5-bromophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 79519416
4-amino-N-[(4-bromo-2-fluorophenyl)-phenylmethyl]pentanamide
CID 120560847
dimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate
CID 10638513

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(2-amino-5-bromophenyl)-phenylmethyl]-1,1-dimethylurea?
The IUPAC name of 3-[(S)-(2-amino-5-bromophenyl)-phenylmethyl]-1,1-dimethylurea (CID 40598667) is 3-[(S)-(2-amino-5-bromophenyl)-phenylmethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(S)-(2-amino-5-bromophenyl)-phenylmethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(S)-(2-amino-5-bromophenyl)-phenylmethyl]-1,1-dimethylurea is CN(C)C(=O)N[C@@H](c1ccccc1)c1cc(Br)ccc1N.
What is the InChIKey of 3-[(S)-(2-amino-5-bromophenyl)-phenylmethyl]-1,1-dimethylurea?
The InChIKey is JXJMGRUPAPLWSZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-20(2)16(21)19-15(11-6-4-3-5-7-11)13-10-12(17)8-9-14(13)18/h3-10,15H,18H2,1-2H3,(H,19,21)/t15-/m0/s1.
What are the key properties of 3-[(S)-(2-amino-5-bromophenyl)-phenylmethyl]-1,1-dimethylurea?
3-[(S)-(2-amino-5-bromophenyl)-phenylmethyl]-1,1-dimethylurea has a molecular weight of 348.24 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(2-amino-5-bromophenyl)-phenylmethyl]-1,1-dimethylurea is sourced from PubChem (CID 40598667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).