(2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol

C14H21ClO — CID 15767040

IUPAC(2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol
SMILESCC(C)(C)c1ccc(C[C@@H](CO)CCl)cc1
InChIInChI=1S/C14H21ClO/c1-14(2,3)13-6-4-11(5-7-13)8-12(9-15)10-16/h4-7,12,16H,8-10H2,1-3H3/t12-/m1/s1
InChIKeyDBJPTDPVHYSVAZ-GFCCVEGCSA-N
MW240.77 g/mol
LogP3.37
Rot. Bonds4

About (2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol

(2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol (PubChem CID 15767040) has the molecular formula C14H21ClO and a molecular weight of 240.77 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol
PubChem CID15767040
Molecular FormulaC14H21ClO
Molecular Weight240.77 g/mol
Exact Mass240.13
IUPAC Name(2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol
SMILESCC(C)(C)c1ccc(C[C@@H](CO)CCl)cc1
InChIInChI=1S/C14H21ClO/c1-14(2,3)13-6-4-11(5-7-13)8-12(9-15)10-16/h4-7,12,16H,8-10H2,1-3H3/t12-/m1/s1
InChIKeyDBJPTDPVHYSVAZ-GFCCVEGCSA-N
XLogP3.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.77
LogP ≤ 53.37
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

1-tert-butyl-4-[2-(chloromethyl)pentyl]benzene
CID 66034313
[(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate
CID 11832292
tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508886
1-(4-tert-butylphenyl)-3-(4-chlorophenyl)propan-2-ol
CID 63410107
2-amino-3-(4-tert-butylphenyl)propan-1-ol;carbamic acid
CID 174822105
2-(4-tert-butylphenyl)-1-cyclopropylethanol
CID 62608769
3-(4-tert-butylphenyl)-2-chloropropanoyl chloride
CID 82054690
2-[(4-chlorophenyl)methyl]butan-1-ol
CID 50898989
(2R)-3-(4-tert-butylphenyl)-1,1,1-trifluoropropan-2-ol
CID 94905405
2-[[(4-tert-butylphenyl)methyl-methylamino]methyl]butan-1-ol
CID 115250873
5,5-dimethyl-2-[(4-methylphenyl)methyl]hexan-1-ol
CID 66060531
1-tert-butyl-4-(4-chloro-3-methylbutyl)benzene
CID 64665458

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol?
The IUPAC name of (2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol (CID 15767040) is (2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol.
What is the SMILES notation for (2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol?
The canonical SMILES for (2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol is CC(C)(C)c1ccc(C[C@@H](CO)CCl)cc1.
What is the InChIKey of (2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol?
The InChIKey is DBJPTDPVHYSVAZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21ClO/c1-14(2,3)13-6-4-11(5-7-13)8-12(9-15)10-16/h4-7,12,16H,8-10H2,1-3H3/t12-/m1/s1.
What are the key properties of (2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol?
(2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol has a molecular weight of 240.77 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol is sourced from PubChem (CID 15767040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).