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

C13H20ClN — CID 117324646

IUPAC2-(4-butan-2-yl-3-chlorophenyl)propan-1-amine
SMILESCCC(C)c1ccc(C(C)CN)cc1Cl
InChIInChI=1S/C13H20ClN/c1-4-9(2)12-6-5-11(7-13(12)14)10(3)8-15/h5-7,9-10H,4,8,15H2,1-3H3
InChIKeyFMFMQANLUBHMBY-UHFFFAOYSA-N
MW225.76 g/mol
LogP3.92
Rot. Bonds4

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

2-(4-butan-2-yl-3-chlorophenyl)propan-1-amine (PubChem CID 117324646) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 2-(4-butan-2-yl-3-chlorophenyl)propan-1-amine.

Molecular Properties

Compound Name2-(4-butan-2-yl-3-chlorophenyl)propan-1-amine
PubChem CID117324646
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name2-(4-butan-2-yl-3-chlorophenyl)propan-1-amine
SMILESCCC(C)c1ccc(C(C)CN)cc1Cl
InChIInChI=1S/C13H20ClN/c1-4-9(2)12-6-5-11(7-13(12)14)10(3)8-15/h5-7,9-10H,4,8,15H2,1-3H3
InChIKeyFMFMQANLUBHMBY-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-chloro-4-(difluoromethyl)phenyl]propan-1-amine
CID 117313656
4-[(2R)-butan-2-yl]-1,2-dichlorobenzene
CID 118120399
4-butan-2-yl-1,2-dichlorobenzene
CID 22095706
5-(1-aminopropan-2-yl)-2-chloroaniline
CID 84659886
2-(3-chloro-4-methoxyphenyl)propan-1-amine
CID 14579475
2-(2-chloro-4-fluorophenyl)propan-1-amine
CID 66438470
1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine
CID 117324650
2-(3-fluoro-4-pentan-3-ylphenyl)propan-1-amine
CID 117320877
[1-(4-butan-2-yl-3-chlorophenyl)cyclopropyl]methanamine
CID 117348294
1,4-di(butan-2-yl)-2-methylbenzene
CID 58616694
5-butan-2-yl-2-[(2S)-butan-2-yl]phenol
CID 71088611
2-(3,4-dimethylphenyl)propan-1-amine
CID 43316823

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-yl-3-chlorophenyl)propan-1-amine?
The IUPAC name of 2-(4-butan-2-yl-3-chlorophenyl)propan-1-amine (CID 117324646) is 2-(4-butan-2-yl-3-chlorophenyl)propan-1-amine.
What is the SMILES notation for 2-(4-butan-2-yl-3-chlorophenyl)propan-1-amine?
The canonical SMILES for 2-(4-butan-2-yl-3-chlorophenyl)propan-1-amine is CCC(C)c1ccc(C(C)CN)cc1Cl.
What is the InChIKey of 2-(4-butan-2-yl-3-chlorophenyl)propan-1-amine?
The InChIKey is FMFMQANLUBHMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-4-9(2)12-6-5-11(7-13(12)14)10(3)8-15/h5-7,9-10H,4,8,15H2,1-3H3.
What are the key properties of 2-(4-butan-2-yl-3-chlorophenyl)propan-1-amine?
2-(4-butan-2-yl-3-chlorophenyl)propan-1-amine has a molecular weight of 225.76 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-yl-3-chlorophenyl)propan-1-amine is sourced from PubChem (CID 117324646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).