1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride

C13H21Cl2NO — CID 170890189

IUPAC1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride
SMILESCCCOc1ccc(CC(N)CC)cc1Cl.Cl
InChIInChI=1S/C13H20ClNO.ClH/c1-3-7-16-13-6-5-10(9-12(13)14)8-11(15)4-2;/h5-6,9,11H,3-4,7-8,15H2,1-2H3;1H
InChIKeyQIBMWEUXVCWXGR-UHFFFAOYSA-N
MW278.22 g/mol
LogP3.83
Rot. Bonds6

About 1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride

1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride (PubChem CID 170890189) has the molecular formula C13H21Cl2NO and a molecular weight of 278.22 g/mol. Its IUPAC name is 1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride
PubChem CID170890189
Molecular FormulaC13H21Cl2NO
Molecular Weight278.22 g/mol
Exact Mass277.10
IUPAC Name1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride
SMILESCCCOc1ccc(CC(N)CC)cc1Cl.Cl
InChIInChI=1S/C13H20ClNO.ClH/c1-3-7-16-13-6-5-10(9-12(13)14)8-11(15)4-2;/h5-6,9,11H,3-4,7-8,15H2,1-2H3;1H
InChIKeyQIBMWEUXVCWXGR-UHFFFAOYSA-N
XLogP3.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine
CID 170890539
1-[3-chloro-4-(methoxymethoxy)phenyl]butan-2-amine
CID 65364855
1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine
CID 106728395
1-(3,4-dichlorophenyl)butan-2-amine;hydrochloride
CID 170888463
4-(3-chloro-4-propoxyphenyl)butan-2-amine
CID 83952879
1-(3-phenyl-4-propoxyphenyl)butan-2-amine
CID 170890577
1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine
CID 81159953
1-(3-cyclohexyl-4-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890212
2-chloro-1-propoxy-4-propylbenzene;ethane
CID 143012036
1-(4-chloro-3-ethoxyphenyl)butan-2-amine
CID 118252081
1-(3-chloro-4-propoxyphenyl)-N-methylmethanamine;hydrochloride
CID 132843394
1-(4-butoxy-3-methoxyphenyl)butan-2-amine
CID 54929034

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride?
The IUPAC name of 1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride (CID 170890189) is 1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride.
What is the SMILES notation for 1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride?
The canonical SMILES for 1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride is CCCOc1ccc(CC(N)CC)cc1Cl.Cl.
What is the InChIKey of 1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride?
The InChIKey is QIBMWEUXVCWXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO.ClH/c1-3-7-16-13-6-5-10(9-12(13)14)8-11(15)4-2;/h5-6,9,11H,3-4,7-8,15H2,1-2H3;1H.
What are the key properties of 1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride?
1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride has a molecular weight of 278.22 g/mol, XLogP of 3.83, 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-propoxyphenyl)butan-2-amine;hydrochloride is sourced from PubChem (CID 170890189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).