4-(aminomethyl)phenol;1-naphthalen-2-ylpropan-2-one;4-[(1-naphthalen-2-ylpropan-2-ylamino)methyl]phenol

C40H42N2O3 — CID 157171471

IUPAC4-(aminomethyl)phenol;1-naphthalen-2-ylpropan-2-one;4-[(1-naphthalen-2-ylpropan-2-ylamino)methyl]phenol
SMILESCC(=O)Cc1ccc2ccccc2c1.CC(Cc1ccc2ccccc2c1)NCc1ccc(O)cc1.NCc1ccc(O)cc1
InChIInChI=1S/C20H21NO.C13H12O.C7H9NO/c1-15(21-14-16-7-10-20(22)11-8-16)12-17-6-9-18-4-2-3-5-19(18)13-17;1-10(14)8-11-6-7-12-4-2-3-5-13(12)9-11;8-5-6-1-3-7(9)4-2-6/h2-11,13,15,21-22H,12,14H2,1H3;2-7,9H,8H2,1H3;1-4,9H,5,8H2
InChIKeyANNBPJYJORRUGT-UHFFFAOYSA-N
MW598.79 g/mol
LogP8.09
Rot. Bonds8

About 4-(aminomethyl)phenol;1-naphthalen-2-ylpropan-2-one;4-[(1-naphthalen-2-ylpropan-2-ylamino)methyl]phenol

4-(aminomethyl)phenol;1-naphthalen-2-ylpropan-2-one;4-[(1-naphthalen-2-ylpropan-2-ylamino)methyl]phenol (PubChem CID 157171471) has the molecular formula C40H42N2O3 and a molecular weight of 598.79 g/mol. Its IUPAC name is 4-(aminomethyl)phenol;1-naphthalen-2-ylpropan-2-one;4-[(1-naphthalen-2-ylpropan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-(aminomethyl)phenol;1-naphthalen-2-ylpropan-2-one;4-[(1-naphthalen-2-ylpropan-2-ylamino)methyl]phenol
PubChem CID157171471
Molecular FormulaC40H42N2O3
Molecular Weight598.79 g/mol
Exact Mass598.32
IUPAC Name4-(aminomethyl)phenol;1-naphthalen-2-ylpropan-2-one;4-[(1-naphthalen-2-ylpropan-2-ylamino)methyl]phenol
SMILESCC(=O)Cc1ccc2ccccc2c1.CC(Cc1ccc2ccccc2c1)NCc1ccc(O)cc1.NCc1ccc(O)cc1
InChIInChI=1S/C20H21NO.C13H12O.C7H9NO/c1-15(21-14-16-7-10-20(22)11-8-16)12-17-6-9-18-4-2-3-5-19(18)13-17;1-10(14)8-11-6-7-12-4-2-3-5-13(12)9-11;8-5-6-1-3-7(9)4-2-6/h2-11,13,15,21-22H,12,14H2,1H3;2-7,9H,8H2,1H3;1-4,9H,5,8H2
InChIKeyANNBPJYJORRUGT-UHFFFAOYSA-N
XLogP8.09
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 58.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-aminophenol;1-naphthalen-2-ylpropan-2-one;4-(1-naphthalen-2-ylpropan-2-ylamino)phenol
CID 162091862
4-[(1-naphthalen-1-ylpropan-2-ylamino)methyl]phenol
CID 129056722
4-[2-(benzylamino)propyl]phenol;hydrobromide
CID 54609236
ethane;4-(1-naphthalen-2-ylpropan-2-ylamino)phenol
CID 145300140
methyl 2-(naphthalen-2-ylmethylamino)propanoate
CID 60691147
4-[2-[(4-methylphenyl)methylamino]propyl]phenol
CID 78943624
4-amino-3-(4-hydroxyphenyl)-1-naphthalen-2-ylbutan-2-one
CID 161368892
[4-(1-naphthalen-2-ylpropan-2-ylamino)phenyl] acetate
CID 168720430
4-[[1-(4-chlorophenyl)propan-2-ylamino]methyl]phenol
CID 43677594
N-[[4-(1-aminoethyl)phenyl]methyl]-2-naphthalen-2-ylacetamide
CID 155821496
N-(1-naphthalen-2-ylpropan-2-yl)butan-1-amine
CID 82262424
4-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]phenol
CID 60943467

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)phenol;1-naphthalen-2-ylpropan-2-one;4-[(1-naphthalen-2-ylpropan-2-ylamino)methyl]phenol?
The IUPAC name of 4-(aminomethyl)phenol;1-naphthalen-2-ylpropan-2-one;4-[(1-naphthalen-2-ylpropan-2-ylamino)methyl]phenol (CID 157171471) is 4-(aminomethyl)phenol;1-naphthalen-2-ylpropan-2-one;4-[(1-naphthalen-2-ylpropan-2-ylamino)methyl]phenol.
What is the SMILES notation for 4-(aminomethyl)phenol;1-naphthalen-2-ylpropan-2-one;4-[(1-naphthalen-2-ylpropan-2-ylamino)methyl]phenol?
The canonical SMILES for 4-(aminomethyl)phenol;1-naphthalen-2-ylpropan-2-one;4-[(1-naphthalen-2-ylpropan-2-ylamino)methyl]phenol is CC(=O)Cc1ccc2ccccc2c1.CC(Cc1ccc2ccccc2c1)NCc1ccc(O)cc1.NCc1ccc(O)cc1.
What is the InChIKey of 4-(aminomethyl)phenol;1-naphthalen-2-ylpropan-2-one;4-[(1-naphthalen-2-ylpropan-2-ylamino)methyl]phenol?
The InChIKey is ANNBPJYJORRUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO.C13H12O.C7H9NO/c1-15(21-14-16-7-10-20(22)11-8-16)12-17-6-9-18-4-2-3-5-19(18)13-17;1-10(14)8-11-6-7-12-4-2-3-5-13(12)9-11;8-5-6-1-3-7(9)4-2-6/h2-11,13,15,21-22H,12,14H2,1H3;2-7,9H,8H2,1H3;1-4,9H,5,8H2.
What are the key properties of 4-(aminomethyl)phenol;1-naphthalen-2-ylpropan-2-one;4-[(1-naphthalen-2-ylpropan-2-ylamino)methyl]phenol?
4-(aminomethyl)phenol;1-naphthalen-2-ylpropan-2-one;4-[(1-naphthalen-2-ylpropan-2-ylamino)methyl]phenol has a molecular weight of 598.79 g/mol, XLogP of 8.09, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)phenol;1-naphthalen-2-ylpropan-2-one;4-[(1-naphthalen-2-ylpropan-2-ylamino)methyl]phenol is sourced from PubChem (CID 157171471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).