1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine

C18H22ClNO — CID 81159953

IUPAC1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine
SMILESCCc1ccc(Oc2ccc(CC(N)CC)cc2Cl)cc1
InChIInChI=1S/C18H22ClNO/c1-3-13-5-8-16(9-6-13)21-18-10-7-14(12-17(18)19)11-15(20)4-2/h5-10,12,15H,3-4,11,20H2,1-2H3
InChIKeyIGTDTCRUKIUTMF-UHFFFAOYSA-N
MW303.83 g/mol
LogP4.97
Rot. Bonds6

About 1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine

1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine (PubChem CID 81159953) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine
PubChem CID81159953
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine
SMILESCCc1ccc(Oc2ccc(CC(N)CC)cc2Cl)cc1
InChIInChI=1S/C18H22ClNO/c1-3-13-5-8-16(9-6-13)21-18-10-7-14(12-17(18)19)11-15(20)4-2/h5-10,12,15H,3-4,11,20H2,1-2H3
InChIKeyIGTDTCRUKIUTMF-UHFFFAOYSA-N
XLogP4.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]butan-2-amine
CID 81160757
1-[3-chloro-4-(2-ethylphenoxy)phenyl]butan-2-amine
CID 81160068
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]butan-2-amine
CID 81160055
4-(2-chloro-4-ethylphenoxy)aniline
CID 22413866
1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine
CID 81165959
1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine
CID 81160657
1-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]butan-2-amine
CID 116804291
1-[2-(4-ethylphenoxy)-5-fluorophenyl]butan-2-amine
CID 63815425
1-[3-chloro-4-(methoxymethoxy)phenyl]butan-2-amine
CID 65364855
1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890189
1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine
CID 63942550
1-[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]butan-2-amine
CID 63815583

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine (CID 81159953) is 1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine is CCc1ccc(Oc2ccc(CC(N)CC)cc2Cl)cc1.
What is the InChIKey of 1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine?
The InChIKey is IGTDTCRUKIUTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-3-13-5-8-16(9-6-13)21-18-10-7-14(12-17(18)19)11-15(20)4-2/h5-10,12,15H,3-4,11,20H2,1-2H3.
What are the key properties of 1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine?
1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine has a molecular weight of 303.83 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine is sourced from PubChem (CID 81159953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).