4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol

C12H19ClN2O2 — CID 117039121

IUPAC4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol
SMILESCOc1ccc(N(C)CC(O)CCN)c(Cl)c1
InChIInChI=1S/C12H19ClN2O2/c1-15(8-9(16)5-6-14)12-4-3-10(17-2)7-11(12)13/h3-4,7,9,16H,5-6,8,14H2,1-2H3
InChIKeyGTLKPMDKAWYGCC-UHFFFAOYSA-N
MW258.75 g/mol
LogP1.49
Rot. Bonds6

About 4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol

4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol (PubChem CID 117039121) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol.

Molecular Properties

Compound Name4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol
PubChem CID117039121
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol
SMILESCOc1ccc(N(C)CC(O)CCN)c(Cl)c1
InChIInChI=1S/C12H19ClN2O2/c1-15(8-9(16)5-6-14)12-4-3-10(17-2)7-11(12)13/h3-4,7,9,16H,5-6,8,14H2,1-2H3
InChIKeyGTLKPMDKAWYGCC-UHFFFAOYSA-N
XLogP1.49
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119564
2-chloro-N-ethyl-4-methoxy-N-methylaniline
CID 115259322
2-chloro-4-methoxy-N-(methoxymethyl)-N-methylaniline
CID 115258388
4-amino-1-(3,4-dimethoxy-N-methylanilino)butan-2-ol
CID 117039074
2-N-(2-chloro-4-methoxyphenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 115131795
4-amino-1-(N,2,4,5-tetramethylanilino)butan-2-ol
CID 117039116
4-amino-1-[(5-chlorothiophen-2-yl)-methylamino]butan-2-ol
CID 117039086
5-[(2-chloro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine
CID 117038673
1-(2,4-difluoro-N-methylanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 3786729
3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol
CID 115122219
4-amino-1-(3,4-difluoro-N-methylanilino)butan-2-ol
CID 117039096
(2-chloro-4-methoxyphenyl)methanamine
CID 22467642

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol?
The IUPAC name of 4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol (CID 117039121) is 4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol.
What is the SMILES notation for 4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol?
The canonical SMILES for 4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol is COc1ccc(N(C)CC(O)CCN)c(Cl)c1.
What is the InChIKey of 4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol?
The InChIKey is GTLKPMDKAWYGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-15(8-9(16)5-6-14)12-4-3-10(17-2)7-11(12)13/h3-4,7,9,16H,5-6,8,14H2,1-2H3.
What are the key properties of 4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol?
4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol has a molecular weight of 258.75 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-chloro-4-methoxy-N-methylanilino)butan-2-ol is sourced from PubChem (CID 117039121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).