1-(4-chloro-3-ethoxyphenyl)butan-2-amine

C12H18ClNO — CID 118252081

IUPAC1-(4-chloro-3-ethoxyphenyl)butan-2-amine
SMILESCCOc1cc(CC(N)CC)ccc1Cl
InChIInChI=1S/C12H18ClNO/c1-3-10(14)7-9-5-6-11(13)12(8-9)15-4-2/h5-6,8,10H,3-4,7,14H2,1-2H3
InChIKeyKTSHQRLIEHXPAP-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.02
Rot. Bonds5

About 1-(4-chloro-3-ethoxyphenyl)butan-2-amine

1-(4-chloro-3-ethoxyphenyl)butan-2-amine (PubChem CID 118252081) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 1-(4-chloro-3-ethoxyphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-3-ethoxyphenyl)butan-2-amine
PubChem CID118252081
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name1-(4-chloro-3-ethoxyphenyl)butan-2-amine
SMILESCCOc1cc(CC(N)CC)ccc1Cl
InChIInChI=1S/C12H18ClNO/c1-3-10(14)7-9-5-6-11(13)12(8-9)15-4-2/h5-6,8,10H,3-4,7,14H2,1-2H3
InChIKeyKTSHQRLIEHXPAP-UHFFFAOYSA-N
XLogP3.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dichlorophenyl)butan-2-amine;hydrochloride
CID 170888463
1-(3-tert-butyl-4-ethoxyphenyl)butan-2-amine
CID 170889673
[4-(2-aminobutyl)-2-ethoxyphenyl] acetate
CID 170889343
1-[3-chloro-4-(methoxymethoxy)phenyl]butan-2-amine
CID 65364855
1-(4-ethoxy-3-propylphenyl)butan-2-amine;hydrochloride
CID 170890481
1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
CID 170890489
1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890189
1-(4-ethoxyphenyl)butan-2-amine
CID 43566029
1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine
CID 170890539
1-(3-ethoxy-4-pent-3-ynoxyphenyl)butan-2-amine
CID 104807754
1-(3-chloro-4-fluorophenyl)butan-2-amine
CID 79020957
1-(2-chloro-6-ethoxyphenyl)butan-2-amine
CID 114322005

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-ethoxyphenyl)butan-2-amine?
The IUPAC name of 1-(4-chloro-3-ethoxyphenyl)butan-2-amine (CID 118252081) is 1-(4-chloro-3-ethoxyphenyl)butan-2-amine.
What is the SMILES notation for 1-(4-chloro-3-ethoxyphenyl)butan-2-amine?
The canonical SMILES for 1-(4-chloro-3-ethoxyphenyl)butan-2-amine is CCOc1cc(CC(N)CC)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-ethoxyphenyl)butan-2-amine?
The InChIKey is KTSHQRLIEHXPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-3-10(14)7-9-5-6-11(13)12(8-9)15-4-2/h5-6,8,10H,3-4,7,14H2,1-2H3.
What are the key properties of 1-(4-chloro-3-ethoxyphenyl)butan-2-amine?
1-(4-chloro-3-ethoxyphenyl)butan-2-amine has a molecular weight of 227.73 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-ethoxyphenyl)butan-2-amine is sourced from PubChem (CID 118252081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).