3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride

C14H21Cl2NO4 — CID 139024800

IUPAC3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride
SMILESCC(C)(C)NCC(O)COc1cc(C(=O)O)ccc1Cl.Cl
InChIInChI=1S/C14H20ClNO4.ClH/c1-14(2,3)16-7-10(17)8-20-12-6-9(13(18)19)4-5-11(12)15;/h4-6,10,16-17H,7-8H2,1-3H3,(H,18,19);1H
InChIKeyMLRXLRNVTNCZEL-UHFFFAOYSA-N
MW338.23 g/mol
LogP2.59
Rot. Bonds6

About 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride

3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride (PubChem CID 139024800) has the molecular formula C14H21Cl2NO4 and a molecular weight of 338.23 g/mol. Its IUPAC name is 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride
PubChem CID139024800
Molecular FormulaC14H21Cl2NO4
Molecular Weight338.23 g/mol
Exact Mass337.08
IUPAC Name3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride
SMILESCC(C)(C)NCC(O)COc1cc(C(=O)O)ccc1Cl.Cl
InChIInChI=1S/C14H20ClNO4.ClH/c1-14(2,3)16-7-10(17)8-20-12-6-9(13(18)19)4-5-11(12)15;/h4-6,10,16-17H,7-8H2,1-3H3,(H,18,19);1H
InChIKeyMLRXLRNVTNCZEL-UHFFFAOYSA-N
XLogP2.59
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide
CID 14853073
1-(2,5-dichlorophenoxy)-3-(3-methylpentan-3-ylamino)propan-2-ol
CID 103746646
1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44787018
1-(tert-butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol;hydrochloride
CID 2770422
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one
CID 97356828
1-(tert-butylamino)-3-(3-chloro-2-fluorophenoxy)propan-2-ol
CID 116688883
1-(2,5-dichlorophenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol
CID 115609657
1-(tert-butylamino)-3-[4-tert-butyl-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 21490518
1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol
CID 115476132
1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid
CID 24905848
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516

Frequently Asked Questions

What is the IUPAC name of 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride?
The IUPAC name of 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride (CID 139024800) is 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride.
What is the SMILES notation for 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride?
The canonical SMILES for 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride is CC(C)(C)NCC(O)COc1cc(C(=O)O)ccc1Cl.Cl.
What is the InChIKey of 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride?
The InChIKey is MLRXLRNVTNCZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4.ClH/c1-14(2,3)16-7-10(17)8-20-12-6-9(13(18)19)4-5-11(12)15;/h4-6,10,16-17H,7-8H2,1-3H3,(H,18,19);1H.
What are the key properties of 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride?
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride has a molecular weight of 338.23 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride is sourced from PubChem (CID 139024800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).