4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol

C16H19ClN2O — CID 62979115

IUPAC4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol
SMILESCC(c1cccc(Cl)c1)N(C)Cc1cc(N)ccc1O
InChIInChI=1S/C16H19ClN2O/c1-11(12-4-3-5-14(17)8-12)19(2)10-13-9-15(18)6-7-16(13)20/h3-9,11,20H,10,18H2,1-2H3
InChIKeyJPAIOMAEUIDFAC-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.82
Rot. Bonds4

About 4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol

4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol (PubChem CID 62979115) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol.

Molecular Properties

Compound Name4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol
PubChem CID62979115
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol
SMILESCC(c1cccc(Cl)c1)N(C)Cc1cc(N)ccc1O
InChIInChI=1S/C16H19ClN2O/c1-11(12-4-3-5-14(17)8-12)19(2)10-13-9-15(18)6-7-16(13)20/h3-9,11,20H,10,18H2,1-2H3
InChIKeyJPAIOMAEUIDFAC-UHFFFAOYSA-N
XLogP3.82
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline
CID 79712993
4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline
CID 62979290
4-amino-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]phenol
CID 54980602
3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline
CID 115983058
3-[1-[(3-chloro-2-fluorophenyl)methyl-methylamino]ethyl]aniline
CID 102856240
N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103070459
1-(3-chlorophenyl)-N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methylethanamine
CID 116518968
2-[1-(3-chlorophenyl)ethyl-methylamino]acetohydrazide
CID 63583159
4-amino-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]phenol
CID 62978067
4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide
CID 62980580
1-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62980622
2-bromo-1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylbenzene-1,4-diamine
CID 55187118

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol?
The IUPAC name of 4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol (CID 62979115) is 4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol.
What is the SMILES notation for 4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol?
The canonical SMILES for 4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol is CC(c1cccc(Cl)c1)N(C)Cc1cc(N)ccc1O.
What is the InChIKey of 4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol?
The InChIKey is JPAIOMAEUIDFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-11(12-4-3-5-14(17)8-12)19(2)10-13-9-15(18)6-7-16(13)20/h3-9,11,20H,10,18H2,1-2H3.
What are the key properties of 4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol?
4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol has a molecular weight of 290.79 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol is sourced from PubChem (CID 62979115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).