2-[(3-aminopropylamino)-phenylmethyl]-5-methoxyphenol

C17H22N2O2 — CID 60889877

IUPAC2-[(3-aminopropylamino)-phenylmethyl]-5-methoxyphenol
SMILESCOc1ccc(C(NCCCN)c2ccccc2)c(O)c1
InChIInChI=1S/C17H22N2O2/c1-21-14-8-9-15(16(20)12-14)17(19-11-5-10-18)13-6-3-2-4-7-13/h2-4,6-9,12,17,19-20H,5,10-11,18H2,1H3
InChIKeyBWWGOCGCRRBGNY-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.43
Rot. Bonds7

About 2-[(3-aminopropylamino)-phenylmethyl]-5-methoxyphenol

2-[(3-aminopropylamino)-phenylmethyl]-5-methoxyphenol (PubChem CID 60889877) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[(3-aminopropylamino)-phenylmethyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[(3-aminopropylamino)-phenylmethyl]-5-methoxyphenol
PubChem CID60889877
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-[(3-aminopropylamino)-phenylmethyl]-5-methoxyphenol
SMILESCOc1ccc(C(NCCCN)c2ccccc2)c(O)c1
InChIInChI=1S/C17H22N2O2/c1-21-14-8-9-15(16(20)12-14)17(19-11-5-10-18)13-6-3-2-4-7-13/h2-4,6-9,12,17,19-20H,5,10-11,18H2,1H3
InChIKeyBWWGOCGCRRBGNY-UHFFFAOYSA-N
XLogP2.43
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-[(pentylamino)-phenylmethyl]phenol
CID 43824880
5-methoxy-2-[phenyl(propylamino)methyl]phenol
CID 24705349
5-methoxy-2-[phenyl-(prop-2-enylamino)methyl]phenol
CID 43189582
2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol
CID 60893810
2-[1-(3-aminopropylamino)ethyl]-4-methoxyphenol
CID 60889873
5-methoxy-2-[1-[[(1S)-1-phenylethyl]amino]ethyl]phenol
CID 81350522
5-methoxy-2-[1-(1-phenylethylamino)ethyl]phenol
CID 43200586
N'-[1-(2-fluoro-4-methoxyphenyl)ethyl]propane-1,3-diamine
CID 60894649
2-[1-(butylamino)ethyl]-5-methoxyphenol
CID 43200995
5-methoxy-2-(1-phenylbut-3-enyl)phenol
CID 53381202
2-(3-amino-1-hydroxypropyl)-5-methoxyphenol
CID 82606953
2-[1-(5-hydroxypentylamino)ethyl]-5-methoxyphenol
CID 107303120

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminopropylamino)-phenylmethyl]-5-methoxyphenol?
The IUPAC name of 2-[(3-aminopropylamino)-phenylmethyl]-5-methoxyphenol (CID 60889877) is 2-[(3-aminopropylamino)-phenylmethyl]-5-methoxyphenol.
What is the SMILES notation for 2-[(3-aminopropylamino)-phenylmethyl]-5-methoxyphenol?
The canonical SMILES for 2-[(3-aminopropylamino)-phenylmethyl]-5-methoxyphenol is COc1ccc(C(NCCCN)c2ccccc2)c(O)c1.
What is the InChIKey of 2-[(3-aminopropylamino)-phenylmethyl]-5-methoxyphenol?
The InChIKey is BWWGOCGCRRBGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-21-14-8-9-15(16(20)12-14)17(19-11-5-10-18)13-6-3-2-4-7-13/h2-4,6-9,12,17,19-20H,5,10-11,18H2,1H3.
What are the key properties of 2-[(3-aminopropylamino)-phenylmethyl]-5-methoxyphenol?
2-[(3-aminopropylamino)-phenylmethyl]-5-methoxyphenol has a molecular weight of 286.38 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminopropylamino)-phenylmethyl]-5-methoxyphenol is sourced from PubChem (CID 60889877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).