1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine

C13H20ClN — CID 117324650

IUPAC1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine
SMILESCCC(C)c1ccc(CC(C)N)cc1Cl
InChIInChI=1S/C13H20ClN/c1-4-9(2)12-6-5-11(7-10(3)15)8-13(12)14/h5-6,8-10H,4,7,15H2,1-3H3
InChIKeyOKKRWPNYGJELCQ-UHFFFAOYSA-N
MW225.76 g/mol
LogP3.74
Rot. Bonds4

About 1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine

1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine (PubChem CID 117324650) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine
PubChem CID117324650
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine
SMILESCCC(C)c1ccc(CC(C)N)cc1Cl
InChIInChI=1S/C13H20ClN/c1-4-9(2)12-6-5-11(7-10(3)15)8-13(12)14/h5-6,8-10H,4,7,15H2,1-3H3
InChIKeyOKKRWPNYGJELCQ-UHFFFAOYSA-N
XLogP3.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine
CID 130730966
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
1-(4-butan-2-yl-3-chlorophenyl)-N-methoxymethanamine
CID 117327954
1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine
CID 81160444
2-(4-butan-2-yl-3-chlorophenyl)propan-1-amine
CID 117324646
1-(4-chloro-3-methylphenyl)propan-2-amine;ethane
CID 143509041
1-(3-bromo-4-pentan-3-ylphenyl)propan-2-amine
CID 117457500
4-(2-aminopropyl)-2-chloro-N-ethyl-N-propan-2-ylaniline
CID 81165839
1-[4-(2-aminopropyl)-2-(1-hydroxyethyl)phenyl]ethanol
CID 21121270
4-(2-aminopropyl)-2-chloro-N-(2-methylpropyl)-N-pentan-3-ylaniline
CID 81159811
1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine
CID 81160849
4-(2-aminopropyl)-N-butan-2-yl-N-butyl-2-chloroaniline
CID 81165870

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine?
The IUPAC name of 1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine (CID 117324650) is 1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine.
What is the SMILES notation for 1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine?
The canonical SMILES for 1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine is CCC(C)c1ccc(CC(C)N)cc1Cl.
What is the InChIKey of 1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine?
The InChIKey is OKKRWPNYGJELCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-4-9(2)12-6-5-11(7-10(3)15)8-13(12)14/h5-6,8-10H,4,7,15H2,1-3H3.
What are the key properties of 1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine?
1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine has a molecular weight of 225.76 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine is sourced from PubChem (CID 117324650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).