4-[2-(aminomethyl)-3-hydroxypropyl]-2-chloro-6-ethoxyphenol

C12H18ClNO3 — CID 83977198

IUPAC4-[2-(aminomethyl)-3-hydroxypropyl]-2-chloro-6-ethoxyphenol
SMILESCCOc1cc(CC(CN)CO)cc(Cl)c1O
InChIInChI=1S/C12H18ClNO3/c1-2-17-11-5-8(3-9(6-14)7-15)4-10(13)12(11)16/h4-5,9,15-16H,2-3,6-7,14H2,1H3
InChIKeyHGEDLUIRDGWVST-UHFFFAOYSA-N
MW259.73 g/mol
LogP1.55
Rot. Bonds6

About 4-[2-(aminomethyl)-3-hydroxypropyl]-2-chloro-6-ethoxyphenol

4-[2-(aminomethyl)-3-hydroxypropyl]-2-chloro-6-ethoxyphenol (PubChem CID 83977198) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-3-hydroxypropyl]-2-chloro-6-ethoxyphenol.

Molecular Properties

Compound Name4-[2-(aminomethyl)-3-hydroxypropyl]-2-chloro-6-ethoxyphenol
PubChem CID83977198
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name4-[2-(aminomethyl)-3-hydroxypropyl]-2-chloro-6-ethoxyphenol
SMILESCCOc1cc(CC(CN)CO)cc(Cl)c1O
InChIInChI=1S/C12H18ClNO3/c1-2-17-11-5-8(3-9(6-14)7-15)4-10(13)12(11)16/h4-5,9,15-16H,2-3,6-7,14H2,1H3
InChIKeyHGEDLUIRDGWVST-UHFFFAOYSA-N
XLogP1.55
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-amino-2-(4-methyl-1,3-thiazol-2-yl)propyl]-2-chloro-6-ethoxyphenol
CID 83977365
4-amino-2-chloro-6-ethoxyphenol
CID 86120469
2-[(3-chloro-4-ethoxyphenyl)methyl]butan-1-ol
CID 116930771
4-[2-(aminomethyl)-3-hydroxypropyl]-2,6-dimethylphenol
CID 43117941
3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)propanoic acid
CID 83953274
2-(aminomethyl)-4-(5-chloro-2-ethoxy-4-methylphenyl)butan-1-ol
CID 83937598
2-(aminomethyl)-3-(4-methoxy-3-propan-2-ylphenyl)propan-1-ol
CID 83926810
2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043927
2-chloro-6-ethoxy-4-[(4-ethoxyanilino)methyl]phenol
CID 83455060
2-(aminomethyl)-4-(3,5-dichloro-2-ethoxyphenyl)pentan-1-ol
CID 83941192
4-(2-aminopropyl)-2-bromo-6-ethoxyphenol
CID 79020961
4-[1-amino-3-(3-chloro-4-ethoxyphenyl)propan-2-yl]phenol
CID 83975417

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-3-hydroxypropyl]-2-chloro-6-ethoxyphenol?
The IUPAC name of 4-[2-(aminomethyl)-3-hydroxypropyl]-2-chloro-6-ethoxyphenol (CID 83977198) is 4-[2-(aminomethyl)-3-hydroxypropyl]-2-chloro-6-ethoxyphenol.
What is the SMILES notation for 4-[2-(aminomethyl)-3-hydroxypropyl]-2-chloro-6-ethoxyphenol?
The canonical SMILES for 4-[2-(aminomethyl)-3-hydroxypropyl]-2-chloro-6-ethoxyphenol is CCOc1cc(CC(CN)CO)cc(Cl)c1O.
What is the InChIKey of 4-[2-(aminomethyl)-3-hydroxypropyl]-2-chloro-6-ethoxyphenol?
The InChIKey is HGEDLUIRDGWVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3/c1-2-17-11-5-8(3-9(6-14)7-15)4-10(13)12(11)16/h4-5,9,15-16H,2-3,6-7,14H2,1H3.
What are the key properties of 4-[2-(aminomethyl)-3-hydroxypropyl]-2-chloro-6-ethoxyphenol?
4-[2-(aminomethyl)-3-hydroxypropyl]-2-chloro-6-ethoxyphenol has a molecular weight of 259.73 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-3-hydroxypropyl]-2-chloro-6-ethoxyphenol is sourced from PubChem (CID 83977198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).