1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol

C17H21ClN2O2 — CID 168637327

IUPAC1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol
SMILESOC(CCl)CNc1ccccc1NCCOc1ccccc1
InChIInChI=1S/C17H21ClN2O2/c18-12-14(21)13-20-17-9-5-4-8-16(17)19-10-11-22-15-6-2-1-3-7-15/h1-9,14,19-21H,10-13H2
InChIKeyHRGYSYMGJMNLMO-UHFFFAOYSA-N
MW320.82 g/mol
LogP3.19
Rot. Bonds9

About 1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol

1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol (PubChem CID 168637327) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol
PubChem CID168637327
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol
SMILESOC(CCl)CNc1ccccc1NCCOc1ccccc1
InChIInChI=1S/C17H21ClN2O2/c18-12-14(21)13-20-17-9-5-4-8-16(17)19-10-11-22-15-6-2-1-3-7-15/h1-9,14,19-21H,10-13H2
InChIKeyHRGYSYMGJMNLMO-UHFFFAOYSA-N
XLogP3.19
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1-chloroethyl)-N-(2-phenoxyethyl)aniline
CID 65030325
2-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 2295787
N-(2-phenoxyethyl)-2-propan-2-ylaniline
CID 39357817
1-chloro-3-(2-phenylmethoxyanilino)propan-2-ol
CID 168636481
1-anilino-3-chloropropan-2-ol
CID 3640254
1-chloro-3-[4-(2-hydroxyethoxy)anilino]propan-2-ol
CID 168638340
1-chloro-3-[2-(cyclopropylamino)anilino]propan-2-ol
CID 168639689
1-(5-bromo-2-methylanilino)-3-phenoxypropan-2-ol
CID 60910317
1-(2-bromo-4-chloroanilino)-3-phenoxypropan-2-ol
CID 81270786
2-N,2-N-dimethyl-1-N-(3-phenoxypropyl)benzene-1,2-diamine
CID 106759609
1,5-diphenoxypentan-3-ol
CID 5314309
1-chloro-3-[2-(2-hydroxyethyl)anilino]propan-2-ol
CID 168636319

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol (CID 168637327) is 1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol is OC(CCl)CNc1ccccc1NCCOc1ccccc1.
What is the InChIKey of 1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol?
The InChIKey is HRGYSYMGJMNLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c18-12-14(21)13-20-17-9-5-4-8-16(17)19-10-11-22-15-6-2-1-3-7-15/h1-9,14,19-21H,10-13H2.
What are the key properties of 1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol?
1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol has a molecular weight of 320.82 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(2-phenoxyethylamino)anilino]propan-2-ol is sourced from PubChem (CID 168637327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).