1-(4-tert-butylphenyl)-3-chloropropan-1-amine

C13H20ClN — CID 116937656

IUPAC1-(4-tert-butylphenyl)-3-chloropropan-1-amine
SMILESCC(C)(C)c1ccc(C(N)CCCl)cc1
InChIInChI=1S/C13H20ClN/c1-13(2,3)11-6-4-10(5-7-11)12(15)8-9-14/h4-7,12H,8-9,15H2,1-3H3
InChIKeyBGTZOFCNABWLBY-UHFFFAOYSA-N
MW225.76 g/mol
LogP3.61
Rot. Bonds3

About 1-(4-tert-butylphenyl)-3-chloropropan-1-amine

1-(4-tert-butylphenyl)-3-chloropropan-1-amine (PubChem CID 116937656) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-chloropropan-1-amine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-chloropropan-1-amine
PubChem CID116937656
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name1-(4-tert-butylphenyl)-3-chloropropan-1-amine
SMILESCC(C)(C)c1ccc(C(N)CCCl)cc1
InChIInChI=1S/C13H20ClN/c1-13(2,3)11-6-4-10(5-7-11)12(15)8-9-14/h4-7,12H,8-9,15H2,1-3H3
InChIKeyBGTZOFCNABWLBY-UHFFFAOYSA-N
XLogP3.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(4-tert-butylphenyl)butan-1-amine;hydrochloride
CID 50999225
(1S)-1-(4-tert-butylphenyl)hexan-1-amine
CID 28979853
1-(4-tert-butylphenyl)decan-1-amine
CID 65449130
1-(4-tert-butylphenyl)heptan-1-amine
CID 114752279
(1S)-1-(4-tert-butylphenyl)pent-4-en-1-amine
CID 171221408
(2R)-2-amino-2-(4-tert-butylphenyl)ethanol
CID 55278122
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-amine
CID 105024260
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
(2S)-2-amino-2-(4-tert-butylphenyl)ethanol;hydrochloride
CID 135564298
CID 54383379
CID 54383379
1-(4-tert-butylphenyl)-3-cyclopentylpropan-1-amine
CID 43110325
1-(4-tert-butylphenyl)but-3-en-1-amine
CID 112693451

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-chloropropan-1-amine?
The IUPAC name of 1-(4-tert-butylphenyl)-3-chloropropan-1-amine (CID 116937656) is 1-(4-tert-butylphenyl)-3-chloropropan-1-amine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-chloropropan-1-amine?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-chloropropan-1-amine is CC(C)(C)c1ccc(C(N)CCCl)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-chloropropan-1-amine?
The InChIKey is BGTZOFCNABWLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-13(2,3)11-6-4-10(5-7-11)12(15)8-9-14/h4-7,12H,8-9,15H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-chloropropan-1-amine?
1-(4-tert-butylphenyl)-3-chloropropan-1-amine has a molecular weight of 225.76 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-chloropropan-1-amine is sourced from PubChem (CID 116937656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).