2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine

C11H17BrN4O — CID 6543362

IUPAC2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine
SMILESCc1ccc(NC[C@H](O)CN=C(N)N)c(Br)c1
InChIInChI=1S/C11H17BrN4O/c1-7-2-3-10(9(12)4-7)15-5-8(17)6-16-11(13)14/h2-4,8,15,17H,5-6H2,1H3,(H4,13,14,16)/t8-/m0/s1
InChIKeyYURPIHSKYCLLHR-QMMMGPOBSA-N
MW301.19 g/mol
LogP0.80
Rot. Bonds5

About 2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine

2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine (PubChem CID 6543362) has the molecular formula C11H17BrN4O and a molecular weight of 301.19 g/mol. Its IUPAC name is 2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine.

Molecular Properties

Compound Name2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine
PubChem CID6543362
Molecular FormulaC11H17BrN4O
Molecular Weight301.19 g/mol
Exact Mass300.06
IUPAC Name2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine
SMILESCc1ccc(NC[C@H](O)CN=C(N)N)c(Br)c1
InChIInChI=1S/C11H17BrN4O/c1-7-2-3-10(9(12)4-7)15-5-8(17)6-16-11(13)14/h2-4,8,15,17H,5-6H2,1H3,(H4,13,14,16)/t8-/m0/s1
InChIKeyYURPIHSKYCLLHR-QMMMGPOBSA-N
XLogP0.80
TPSA96.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-methylanilino)butan-2-ol
CID 60886416
[(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium
CID 7452472
1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol
CID 60897447
1-(2-bromo-4-methylanilino)-3-(2-methylpropoxy)propan-2-ol
CID 60898402
2-amino-3-(2-bromo-4-methylanilino)propanoic acid
CID 103231660
2-bromo-4-methyl-N-(2-methylbutyl)aniline
CID 43111742
1-(2-bromo-4-methylanilino)-3-phenylmethoxypropan-2-ol
CID 60898020
3-(2-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide
CID 77043936
1-(2-bromo-4-methylphenyl)-2-propylguanidine
CID 62380328
1-(2-fluoro-5-methylanilino)butan-2-ol
CID 60887090
N-[2-[(3-chloro-2-hydroxypropyl)amino]-4-methylphenyl]acetamide
CID 168636852
1-(4-acetylpiperazin-1-yl)-2-(2-bromo-4-methylanilino)ethanone
CID 33163268

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine?
The IUPAC name of 2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine (CID 6543362) is 2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine.
What is the SMILES notation for 2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine?
The canonical SMILES for 2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine is Cc1ccc(NC[C@H](O)CN=C(N)N)c(Br)c1.
What is the InChIKey of 2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine?
The InChIKey is YURPIHSKYCLLHR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17BrN4O/c1-7-2-3-10(9(12)4-7)15-5-8(17)6-16-11(13)14/h2-4,8,15,17H,5-6H2,1H3,(H4,13,14,16)/t8-/m0/s1.
What are the key properties of 2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine?
2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine has a molecular weight of 301.19 g/mol, XLogP of 0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine is sourced from PubChem (CID 6543362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).