4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol

C16H18ClNO — CID 828639

IUPAC4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol
SMILESCc1cccc(C)c1N[C@@H](C)c1cc(Cl)ccc1O
InChIInChI=1S/C16H18ClNO/c1-10-5-4-6-11(2)16(10)18-12(3)14-9-13(17)7-8-15(14)19/h4-9,12,18-19H,1-3H3/t12-/m0/s1
InChIKeyNHTZGQFAVNDRPQ-LBPRGKRZSA-N
MW275.78 g/mol
LogP4.84
Rot. Bonds3

About 4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol

4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol (PubChem CID 828639) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol
PubChem CID828639
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol
SMILESCc1cccc(C)c1N[C@@H](C)c1cc(Cl)ccc1O
InChIInChI=1S/C16H18ClNO/c1-10-5-4-6-11(2)16(10)18-12(3)14-9-13(17)7-8-15(14)19/h4-9,12,18-19H,1-3H3/t12-/m0/s1
InChIKeyNHTZGQFAVNDRPQ-LBPRGKRZSA-N
XLogP4.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.84
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

4-chloro-2-[1-(2,3-dimethylanilino)ethyl]phenol
CID 2947511
2-[1-(2-chloro-6-methylanilino)ethyl]-4-methoxyphenol
CID 66252042
4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol
CID 94343743
2-[1-(3-chloroanilino)ethyl]benzene-1,4-diol
CID 43194193
2-[1-(3-chloroanilino)ethyl]-4-methylphenol
CID 43504663
N-[1-(2,5-dichlorophenyl)ethyl]-2-ethyl-6-methylaniline
CID 63448450
2-[1-(5-chloro-2-methylanilino)ethyl]phenol
CID 43189458
2-[1-(4-chloroanilino)ethyl]benzene-1,4-diol
CID 43194306
4-[1-(5-chloro-2-hydroxyphenyl)ethylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3493662
2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol
CID 43438338
4-chloro-2-[1-[(4-methyl-2-pyridinyl)amino]ethyl]phenol
CID 6916152
2-chloro-6-methyl-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 66252833

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol?
The IUPAC name of 4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol (CID 828639) is 4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol.
What is the SMILES notation for 4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol?
The canonical SMILES for 4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol is Cc1cccc(C)c1N[C@@H](C)c1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol?
The InChIKey is NHTZGQFAVNDRPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-10-5-4-6-11(2)16(10)18-12(3)14-9-13(17)7-8-15(14)19/h4-9,12,18-19H,1-3H3/t12-/m0/s1.
What are the key properties of 4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol?
4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol has a molecular weight of 275.78 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol is sourced from PubChem (CID 828639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).