2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol

C16H18ClNO — CID 63010391

IUPAC2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol
SMILESCC(Cc1ccccc1)NCc1ccc(O)c(Cl)c1
InChIInChI=1S/C16H18ClNO/c1-12(9-13-5-3-2-4-6-13)18-11-14-7-8-16(19)15(17)10-14/h2-8,10,12,18-19H,9,11H2,1H3
InChIKeyPHALURHFXOOEEW-UHFFFAOYSA-N
MW275.78 g/mol
LogP3.77
Rot. Bonds5

About 2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol

2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol (PubChem CID 63010391) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol
PubChem CID63010391
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol
SMILESCC(Cc1ccccc1)NCc1ccc(O)c(Cl)c1
InChIInChI=1S/C16H18ClNO/c1-12(9-13-5-3-2-4-6-13)18-11-14-7-8-16(19)15(17)10-14/h2-8,10,12,18-19H,9,11H2,1H3
InChIKeyPHALURHFXOOEEW-UHFFFAOYSA-N
XLogP3.77
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(benzylamino)propyl]phenol;hydrobromide
CID 54609236
1-(4-chlorophenyl)-N-[(4-phenylphenyl)methyl]propan-2-amine
CID 67641931
N-[(3-fluoro-4-methylphenyl)methyl]-1-phenylpropan-2-amine
CID 63647039
N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211336
2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid
CID 106700029
4-[[1-(4-chlorophenyl)propan-2-ylamino]methyl]phenol
CID 43677594
N-[[4-(difluoromethyl)phenyl]methyl]-1-phenylpropan-2-amine
CID 115523981
4-[(1-phenylpropan-2-ylamino)methyl]benzamide
CID 63012099
1-phenyl-N-[(3-propan-2-yloxyphenyl)methyl]propan-2-amine
CID 63011929
N-(1H-indol-5-ylmethyl)-1-phenylpropan-2-amine
CID 102910859
N-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine
CID 63476474
(1-phenylpropan-2-ylamino)methanol
CID 54463712

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol?
The IUPAC name of 2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol (CID 63010391) is 2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol.
What is the SMILES notation for 2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol?
The canonical SMILES for 2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol is CC(Cc1ccccc1)NCc1ccc(O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol?
The InChIKey is PHALURHFXOOEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-12(9-13-5-3-2-4-6-13)18-11-14-7-8-16(19)15(17)10-14/h2-8,10,12,18-19H,9,11H2,1H3.
What are the key properties of 2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol?
2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol has a molecular weight of 275.78 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-phenylpropan-2-ylamino)methyl]phenol is sourced from PubChem (CID 63010391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).