2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol

C18H23NO — CID 81356961

IUPAC2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol
SMILESCCC(N[C@@H](C)c1ccc(C)cc1)c1ccccc1O
InChIInChI=1S/C18H23NO/c1-4-17(16-7-5-6-8-18(16)20)19-14(3)15-11-9-13(2)10-12-15/h5-12,14,17,19-20H,4H2,1-3H3/t14-,17?/m0/s1
InChIKeyMXVDIMKQKINAHH-MBIQTGHCSA-N
MW269.39 g/mol
LogP4.50
Rot. Bonds5

About 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol

2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol (PubChem CID 81356961) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol.

Molecular Properties

Compound Name2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol
PubChem CID81356961
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol
SMILESCCC(N[C@@H](C)c1ccc(C)cc1)c1ccccc1O
InChIInChI=1S/C18H23NO/c1-4-17(16-7-5-6-8-18(16)20)19-14(3)15-11-9-13(2)10-12-15/h5-12,14,17,19-20H,4H2,1-3H3/t14-,17?/m0/s1
InChIKeyMXVDIMKQKINAHH-MBIQTGHCSA-N
XLogP4.50
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1-phenylethylamino)propyl]phenol
CID 43189917
2-[1-[1-(4-fluorophenyl)ethylamino]propyl]phenol
CID 43201977
1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 81351883
4-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol
CID 81349500
2-[1-[1-(2-bromophenyl)ethylamino]propyl]phenol
CID 43680009
2-[1-[[(1R)-1-(2-chlorophenyl)ethyl]amino]propyl]phenol
CID 81377530
2-[1-(methylamino)propyl]phenol
CID 12862798
2-[1-[[(2R)-1-hydroxypropan-2-yl]amino]propyl]phenol
CID 114983222
1-(4-fluorophenyl)-N-[1-(4-methylphenyl)ethyl]propan-1-amine
CID 60946165
2-[1-(2-hydroxyphenyl)propylamino]propanamide
CID 43545377
1-(4-methylphenyl)-N-[(1S)-1-pyridin-4-ylethyl]propan-1-amine
CID 81405927
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol?
The IUPAC name of 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol (CID 81356961) is 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol.
What is the SMILES notation for 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol?
The canonical SMILES for 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol is CCC(N[C@@H](C)c1ccc(C)cc1)c1ccccc1O.
What is the InChIKey of 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol?
The InChIKey is MXVDIMKQKINAHH-MBIQTGHCSA-N. The full InChI is InChI=1S/C18H23NO/c1-4-17(16-7-5-6-8-18(16)20)19-14(3)15-11-9-13(2)10-12-15/h5-12,14,17,19-20H,4H2,1-3H3/t14-,17?/m0/s1.
What are the key properties of 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol?
2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol has a molecular weight of 269.39 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol is sourced from PubChem (CID 81356961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).