(1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine

C18H22ClNO — CID 78944267

IUPAC(1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine
SMILESC[C@H](N)c1ccc(Oc2cccc(C(C)(C)C)c2)c(Cl)c1
InChIInChI=1S/C18H22ClNO/c1-12(20)13-8-9-17(16(19)10-13)21-15-7-5-6-14(11-15)18(2,3)4/h5-12H,20H2,1-4H3/t12-/m0/s1
InChIKeyCNQNPASSLTUIQQ-LBPRGKRZSA-N
MW303.83 g/mol
LogP5.45
Rot. Bonds3

About (1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine

(1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine (PubChem CID 78944267) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is (1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine
PubChem CID78944267
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name(1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine
SMILESC[C@H](N)c1ccc(Oc2cccc(C(C)(C)C)c2)c(Cl)c1
InChIInChI=1S/C18H22ClNO/c1-12(20)13-8-9-17(16(19)10-13)21-15-7-5-6-14(11-15)18(2,3)4/h5-12H,20H2,1-4H3/t12-/m0/s1
InChIKeyCNQNPASSLTUIQQ-LBPRGKRZSA-N
XLogP5.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-naphthalen-2-yloxyphenyl)ethanamine
CID 63532726
1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine
CID 55132671
(1R)-1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine
CID 63369799
1-[4-(4-bromo-3-methylphenoxy)-3-chlorophenyl]ethanamine
CID 83140379
1-[3-chloro-4-(2,3-dimethylphenoxy)phenyl]ethanamine
CID 62910856
(1S)-1-[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]ethanamine
CID 78938399
1-[4-(4-bromo-3-fluorophenoxy)-3-chlorophenyl]ethanamine
CID 65200927
(1S)-1-[4-(4-bromo-3-fluorophenoxy)-3-chlorophenyl]ethanamine
CID 79004867
2-(3-tert-butylphenoxy)-5-chloroaniline
CID 26189308
1-[3-chloro-4-(2,3-difluorophenoxy)phenyl]ethanamine
CID 63037472
(1S)-1-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethanamine
CID 78938383
1-[3-chloro-4-(2-chloro-5-methylphenoxy)phenyl]ethanamine
CID 62910687

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine?
The IUPAC name of (1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine (CID 78944267) is (1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine is C[C@H](N)c1ccc(Oc2cccc(C(C)(C)C)c2)c(Cl)c1.
What is the InChIKey of (1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine?
The InChIKey is CNQNPASSLTUIQQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-12(20)13-8-9-17(16(19)10-13)21-15-7-5-6-14(11-15)18(2,3)4/h5-12H,20H2,1-4H3/t12-/m0/s1.
What are the key properties of (1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine?
(1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine has a molecular weight of 303.83 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(3-tert-butylphenoxy)-3-chlorophenyl]ethanamine is sourced from PubChem (CID 78944267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).