(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol

C22H20Cl2N2O — CID 981425

IUPAC(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol
SMILESCc1cccc(NC[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c1
InChIInChI=1S/C22H20Cl2N2O/c1-14-3-2-4-17(9-14)25-12-18(27)13-26-21-7-5-15(23)10-19(21)20-11-16(24)6-8-22(20)26/h2-11,18,25,27H,12-13H2,1H3/t18-/m0/s1
InChIKeyDUOFLPNDGWGKFH-SFHVURJKSA-N
MW399.32 g/mol
LogP5.88
Rot. Bonds5

About (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol

(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol (PubChem CID 981425) has the molecular formula C22H20Cl2N2O and a molecular weight of 399.32 g/mol. Its IUPAC name is (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol
PubChem CID981425
Molecular FormulaC22H20Cl2N2O
Molecular Weight399.32 g/mol
Exact Mass398.10
IUPAC Name(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol
SMILESCc1cccc(NC[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c1
InChIInChI=1S/C22H20Cl2N2O/c1-14-3-2-4-17(9-14)25-12-18(27)13-26-21-7-5-15(23)10-19(21)20-11-16(24)6-8-22(20)26/h2-11,18,25,27H,12-13H2,1H3/t18-/m0/s1
InChIKeyDUOFLPNDGWGKFH-SFHVURJKSA-N
XLogP5.88
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.32
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(3,6-dichlorocarbazol-9-yl)-3-(3,4-dimethylanilino)propan-2-ol
CID 989022
(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(2,4-dimethylanilino)propan-2-ol
CID 1050322
1-(tert-butylamino)-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 2802133
1-bromo-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 4643646
3-(3-methylanilino)propane-1,2-diol
CID 3016394
1-(3,6-dichlorocarbazol-9-yl)-3-(2-phenylethylamino)propan-2-ol
CID 3962134
1-(3,6-diiodocarbazol-9-yl)-3-(3,4-dimethylanilino)propan-2-ol
CID 3119522
1-(3-azidoanilino)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
CID 46851045
(2S)-1-(3,6-dibromocarbazol-9-yl)-3-(4-propan-2-ylanilino)propan-2-ol
CID 51861099
(2S)-1-(3-methylanilino)propan-2-ol
CID 39236026
(2R)-1-(3-methylanilino)propan-2-ol
CID 39236024
(2R)-1-(3,6-dichlorocarbazol-9-yl)-3-[3-(dimethylamino)propylamino]propan-2-ol
CID 2136180

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol?
The IUPAC name of (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol (CID 981425) is (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol.
What is the SMILES notation for (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol?
The canonical SMILES for (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol is Cc1cccc(NC[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c1.
What is the InChIKey of (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol?
The InChIKey is DUOFLPNDGWGKFH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20Cl2N2O/c1-14-3-2-4-17(9-14)25-12-18(27)13-26-21-7-5-15(23)10-19(21)20-11-16(24)6-8-22(20)26/h2-11,18,25,27H,12-13H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol?
(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol has a molecular weight of 399.32 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol is sourced from PubChem (CID 981425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).