2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol

C16H27ClN2O — CID 114849745

IUPAC2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol
SMILESCC(C)N(CCO)c1cc(Cl)ccc1CNC(C)(C)C
InChIInChI=1S/C16H27ClN2O/c1-12(2)19(8-9-20)15-10-14(17)7-6-13(15)11-18-16(3,4)5/h6-7,10,12,18,20H,8-9,11H2,1-5H3
InChIKeyGPZZHHVDYLPYRM-UHFFFAOYSA-N
MW298.86 g/mol
LogP3.44
Rot. Bonds6

About 2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol

2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol (PubChem CID 114849745) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is 2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol.

Molecular Properties

Compound Name2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol
PubChem CID114849745
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC Name2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol
SMILESCC(C)N(CCO)c1cc(Cl)ccc1CNC(C)(C)C
InChIInChI=1S/C16H27ClN2O/c1-12(2)19(8-9-20)15-10-14(17)7-6-13(15)11-18-16(3,4)5/h6-7,10,12,18,20H,8-9,11H2,1-5H3
InChIKeyGPZZHHVDYLPYRM-UHFFFAOYSA-N
XLogP3.44
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-propan-2-ylaniline
CID 114847920
2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 114848900
2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114849963
5-bromo-2-[(tert-butylamino)methyl]-N-propan-2-yl-N-propylaniline
CID 63550583
5-chloro-2-(ethylaminomethyl)-N-(2-methoxyethyl)-N-propan-2-ylaniline
CID 114853034
2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 114851978
2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline
CID 114848078
4-chloro-2-[2-hydroxyethyl(propan-2-yl)amino]benzenecarbothioamide
CID 63093673
3-[2-[(tert-butylamino)methyl]-5-chloro-N-methylanilino]-N-methylpropanamide
CID 106916789
2-[2-[(tert-butylamino)methyl]-N-pentan-3-ylanilino]ethanol
CID 63070901
2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline
CID 114850885
3-[4-chloro-2-(methylaminomethyl)-N-propan-2-ylanilino]propan-1-ol
CID 114849790

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol?
The IUPAC name of 2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol (CID 114849745) is 2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol.
What is the SMILES notation for 2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol?
The canonical SMILES for 2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol is CC(C)N(CCO)c1cc(Cl)ccc1CNC(C)(C)C.
What is the InChIKey of 2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol?
The InChIKey is GPZZHHVDYLPYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-12(2)19(8-9-20)15-10-14(17)7-6-13(15)11-18-16(3,4)5/h6-7,10,12,18,20H,8-9,11H2,1-5H3.
What are the key properties of 2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol?
2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol has a molecular weight of 298.86 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol is sourced from PubChem (CID 114849745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).