4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol

C19H25NO3 — CID 143733640

IUPAC4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol
SMILESCC(CCc1ccc(O)cc1)N(C)CCc1ccc(O)c(O)c1
InChIInChI=1S/C19H25NO3/c1-14(3-4-15-5-8-17(21)9-6-15)20(2)12-11-16-7-10-18(22)19(23)13-16/h5-10,13-14,21-23H,3-4,11-12H2,1-2H3
InChIKeyLHYCMNPQEFSRFF-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.30
Rot. Bonds7

About 4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol

4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol (PubChem CID 143733640) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol
PubChem CID143733640
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol
SMILESCC(CCc1ccc(O)cc1)N(C)CCc1ccc(O)c(O)c1
InChIInChI=1S/C19H25NO3/c1-14(3-4-15-5-8-17(21)9-6-15)20(2)12-11-16-7-10-18(22)19(23)13-16/h5-10,13-14,21-23H,3-4,11-12H2,1-2H3
InChIKeyLHYCMNPQEFSRFF-UHFFFAOYSA-N
XLogP3.30
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dihydroxyphenyl)ethyl]-N-[4-(4-hydroxyphenyl)butan-2-yl]nitrous amide
CID 171390088
4-[3-[(3-amino-4-methylpentyl)-methylamino]butyl]phenol
CID 115317129
4-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]butanoic acid
CID 65067870
N-methyl-4-phenyl-N-(2-phenylethyl)butan-2-amine;hydrochloride
CID 158803245
4-[2-(dimethylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71442477
hydron;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol;chloride
CID 54759025
3-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]-2-methylpropanoic acid
CID 65067286
4-[3-[2-[butan-2-yl(methyl)amino]ethylamino]butyl]phenol
CID 104861930
4-[3-[methyl(2-methylbutan-2-yl)amino]butyl]phenol
CID 82981079
4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide
CID 90672352
4-[3-[1-methoxypropan-2-yl(methyl)amino]butyl]phenol
CID 82981678
4-(3-methylpentyl)phenol
CID 57225129

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol (CID 143733640) is 4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol is CC(CCc1ccc(O)cc1)N(C)CCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol?
The InChIKey is LHYCMNPQEFSRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-14(3-4-15-5-8-17(21)9-6-15)20(2)12-11-16-7-10-18(22)19(23)13-16/h5-10,13-14,21-23H,3-4,11-12H2,1-2H3.
What are the key properties of 4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol?
4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol has a molecular weight of 315.41 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 143733640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).