1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol

C12H19ClN2O — CID 112514513

IUPAC1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol
SMILESCNCCC(O)CN(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H19ClN2O/c1-14-8-7-12(16)9-15(2)11-5-3-10(13)4-6-11/h3-6,12,14,16H,7-9H2,1-2H3
InChIKeyRMFRQBIYKXXZTC-UHFFFAOYSA-N
MW242.75 g/mol
LogP1.75
Rot. Bonds6

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

1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol (PubChem CID 112514513) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol
PubChem CID112514513
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol
SMILESCNCCC(O)CN(C)c1ccc(Cl)cc1
InChIInChI=1S/C12H19ClN2O/c1-14-8-7-12(16)9-15(2)11-5-3-10(13)4-6-11/h3-6,12,14,16H,7-9H2,1-2H3
InChIKeyRMFRQBIYKXXZTC-UHFFFAOYSA-N
XLogP1.75
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluoro-N-methylanilino)-4-(methylamino)butan-2-ol
CID 112514805
4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile
CID 112514381
3-[4-[(4-chlorophenyl)diazenyl]-N-methylanilino]propane-1,2-diol
CID 101494589
4-amino-1-(3,4-difluoro-N-methylanilino)butan-2-ol
CID 117039096
4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline
CID 139970905
4-amino-1-(N-methyl-4-propylanilino)butan-2-ol
CID 117039080
4-[[2-chloro-2-(4-chlorophenyl)ethyl]-methylamino]phenol
CID 82214480
N'-(4-chlorophenyl)-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 115206325
N-[3-(4-chloro-N-methylanilino)-2-hydroxypropyl]-3,4-dimethoxybenzamide
CID 23317216
3-amino-4-(4-chloro-N-methylanilino)butanoic acid
CID 115241545
1-(4-chlorophenyl)-3-(4-methoxy-N-methylanilino)propan-1-ol
CID 62630498
5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid
CID 115122614

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol?
The IUPAC name of 1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol (CID 112514513) is 1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol.
What is the SMILES notation for 1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol?
The canonical SMILES for 1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol is CNCCC(O)CN(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol?
The InChIKey is RMFRQBIYKXXZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-14-8-7-12(16)9-15(2)11-5-3-10(13)4-6-11/h3-6,12,14,16H,7-9H2,1-2H3.
What are the key properties of 1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol?
1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol has a molecular weight of 242.75 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-N-methylanilino)-4-(methylamino)butan-2-ol is sourced from PubChem (CID 112514513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).