4-(3-chloro-4-propoxyphenyl)butan-2-amine

C13H20ClNO — CID 83952879

IUPAC4-(3-chloro-4-propoxyphenyl)butan-2-amine
SMILESCCCOc1ccc(CCC(C)N)cc1Cl
InChIInChI=1S/C13H20ClNO/c1-3-8-16-13-7-6-11(9-12(13)14)5-4-10(2)15/h6-7,9-10H,3-5,8,15H2,1-2H3
InChIKeyAVDHMKYCNWJVSA-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.41
Rot. Bonds6

About 4-(3-chloro-4-propoxyphenyl)butan-2-amine

4-(3-chloro-4-propoxyphenyl)butan-2-amine (PubChem CID 83952879) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 4-(3-chloro-4-propoxyphenyl)butan-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-propoxyphenyl)butan-2-amine
PubChem CID83952879
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name4-(3-chloro-4-propoxyphenyl)butan-2-amine
SMILESCCCOc1ccc(CCC(C)N)cc1Cl
InChIInChI=1S/C13H20ClNO/c1-3-8-16-13-7-6-11(9-12(13)14)5-4-10(2)15/h6-7,9-10H,3-5,8,15H2,1-2H3
InChIKeyAVDHMKYCNWJVSA-UHFFFAOYSA-N
XLogP3.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-chloro-4-nonoxyphenyl)butan-2-amine
CID 83951315
2-chloro-1-propoxy-4-propylbenzene;ethane
CID 143012036
4-(3-chloro-5-ethoxy-4-propoxyphenyl)butan-2-amine
CID 83952634
1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890189
1-[3-chloro-4-(3-ethoxypropoxy)phenyl]propan-2-amine
CID 65180611
5-(5-chloro-2,4-dipropoxyphenyl)pentan-2-amine
CID 83943522
2-(3-chloro-4-nonoxyphenyl)ethanamine
CID 63421979
(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
CID 154553827
1-(3-chloro-4-propoxyphenyl)-N-methylmethanamine;hydrochloride
CID 132843394
2-[3-chloro-4-(2-propoxyphenoxy)phenyl]ethanamine
CID 81159937
2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol
CID 83935115
4-[4-methoxy-3-(3-methoxypropoxy)phenyl]butan-2-amine
CID 118279248

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-propoxyphenyl)butan-2-amine?
The IUPAC name of 4-(3-chloro-4-propoxyphenyl)butan-2-amine (CID 83952879) is 4-(3-chloro-4-propoxyphenyl)butan-2-amine.
What is the SMILES notation for 4-(3-chloro-4-propoxyphenyl)butan-2-amine?
The canonical SMILES for 4-(3-chloro-4-propoxyphenyl)butan-2-amine is CCCOc1ccc(CCC(C)N)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-propoxyphenyl)butan-2-amine?
The InChIKey is AVDHMKYCNWJVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-3-8-16-13-7-6-11(9-12(13)14)5-4-10(2)15/h6-7,9-10H,3-5,8,15H2,1-2H3.
What are the key properties of 4-(3-chloro-4-propoxyphenyl)butan-2-amine?
4-(3-chloro-4-propoxyphenyl)butan-2-amine has a molecular weight of 241.76 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-propoxyphenyl)butan-2-amine is sourced from PubChem (CID 83952879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).