1,1,1-trichloro-3-(2-methylbutan-2-ylamino)propan-2-ol

C8H16Cl3NO — CID 165445160

IUPAC1,1,1-trichloro-3-(2-methylbutan-2-ylamino)propan-2-ol
SMILESCCC(C)(C)NCC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H16Cl3NO/c1-4-7(2,3)12-5-6(13)8(9,10)11/h6,12-13H,4-5H2,1-3H3
InChIKeyRFFZKKRSIUXGQG-UHFFFAOYSA-N
MW248.58 g/mol
LogP2.50
Rot. Bonds4

About 1,1,1-trichloro-3-(2-methylbutan-2-ylamino)propan-2-ol

1,1,1-trichloro-3-(2-methylbutan-2-ylamino)propan-2-ol (PubChem CID 165445160) has the molecular formula C8H16Cl3NO and a molecular weight of 248.58 g/mol. Its IUPAC name is 1,1,1-trichloro-3-(2-methylbutan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trichloro-3-(2-methylbutan-2-ylamino)propan-2-ol
PubChem CID165445160
Molecular FormulaC8H16Cl3NO
Molecular Weight248.58 g/mol
Exact Mass247.03
IUPAC Name1,1,1-trichloro-3-(2-methylbutan-2-ylamino)propan-2-ol
SMILESCCC(C)(C)NCC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H16Cl3NO/c1-4-7(2,3)12-5-6(13)8(9,10)11/h6,12-13H,4-5H2,1-3H3
InChIKeyRFFZKKRSIUXGQG-UHFFFAOYSA-N
XLogP2.50
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.58
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylbutan-2-ylamino)butan-2-ol
CID 20673371
1-(2-methylbutan-2-ylamino)-3-(2-methylpropoxy)propan-2-ol
CID 60903847
N-(2-butan-2-ylsulfonylpropyl)-2-methylbutan-2-amine
CID 106512750
2-methyl-N-(3-methylbutyl)butan-2-amine
CID 27708809
2-methyl-N-(2-phenylpropyl)butan-2-amine
CID 17207092
1,1,1-trifluoro-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 63900457
2-N-methyl-1-N-(2-methylbutan-2-yl)-2-N-propylpropane-1,2-diamine
CID 62568783
2-N-butan-2-yl-2-N-methyl-1-N-(2-methylbutan-2-yl)propane-1,2-diamine
CID 62568252
2-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]butan-2-amine
CID 62556778
N-(2-fluoroethyl)-2-methylbutan-2-amine
CID 80611891
1-(tert-butylamino)-3,3-dimethylbutan-2-ol
CID 59827324
2-methyl-N-(2-morpholin-4-ylpropyl)butan-2-amine
CID 62556601

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-3-(2-methylbutan-2-ylamino)propan-2-ol?
The IUPAC name of 1,1,1-trichloro-3-(2-methylbutan-2-ylamino)propan-2-ol (CID 165445160) is 1,1,1-trichloro-3-(2-methylbutan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1,1,1-trichloro-3-(2-methylbutan-2-ylamino)propan-2-ol?
The canonical SMILES for 1,1,1-trichloro-3-(2-methylbutan-2-ylamino)propan-2-ol is CCC(C)(C)NCC(O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-3-(2-methylbutan-2-ylamino)propan-2-ol?
The InChIKey is RFFZKKRSIUXGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl3NO/c1-4-7(2,3)12-5-6(13)8(9,10)11/h6,12-13H,4-5H2,1-3H3.
What are the key properties of 1,1,1-trichloro-3-(2-methylbutan-2-ylamino)propan-2-ol?
1,1,1-trichloro-3-(2-methylbutan-2-ylamino)propan-2-ol has a molecular weight of 248.58 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-3-(2-methylbutan-2-ylamino)propan-2-ol is sourced from PubChem (CID 165445160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).