N-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine

C18H22ClNO — CID 114855144

IUPACN-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCc1ccc(Oc2ccc(Cl)cc2CNCC(C)C)cc1
InChIInChI=1S/C18H22ClNO/c1-13(2)11-20-12-15-10-16(19)6-9-18(15)21-17-7-4-14(3)5-8-17/h4-10,13,20H,11-12H2,1-3H3
InChIKeyPLBFTEYXEZKSPH-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.19
Rot. Bonds6

About N-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine

N-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 114855144) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID114855144
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCc1ccc(Oc2ccc(Cl)cc2CNCC(C)C)cc1
InChIInChI=1S/C18H22ClNO/c1-13(2)11-20-12-15-10-16(19)6-9-18(15)21-17-7-4-14(3)5-8-17/h4-10,13,20H,11-12H2,1-3H3
InChIKeyPLBFTEYXEZKSPH-UHFFFAOYSA-N
XLogP5.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-chloro-2-(4-chlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 126796195
N-[[5-chloro-2-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63057553
N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63486010
N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 114855675
N-[[5-chloro-2-(3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 114855609
1-[5-chloro-2-(4-ethylphenoxy)phenyl]-N-methylmethanamine
CID 114855442
N-[[4-(4-chlorophenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63553296
1-[5-chloro-2-(4-methoxyphenoxy)phenyl]-N-methylmethanamine
CID 114855838
N-[[5-chloro-2-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 63056031
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291343
N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864701
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904397

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine (CID 114855144) is N-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine is Cc1ccc(Oc2ccc(Cl)cc2CNCC(C)C)cc1.
What is the InChIKey of N-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is PLBFTEYXEZKSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-13(2)11-20-12-15-10-16(19)6-9-18(15)21-17-7-4-14(3)5-8-17/h4-10,13,20H,11-12H2,1-3H3.
What are the key properties of N-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 303.83 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114855144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).