(2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine

C16H26ClN — CID 90210403

IUPAC(2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine
SMILESC[C@@H](N)CCCc1cc(CCl)cc(C(C)(C)C)c1
InChIInChI=1S/C16H26ClN/c1-12(18)6-5-7-13-8-14(11-17)10-15(9-13)16(2,3)4/h8-10,12H,5-7,11,18H2,1-4H3/t12-/m1/s1
InChIKeyIOSRSICWXBUNJU-GFCCVEGCSA-N
MW267.84 g/mol
LogP4.39
Rot. Bonds5

About (2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine

(2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine (PubChem CID 90210403) has the molecular formula C16H26ClN and a molecular weight of 267.84 g/mol. Its IUPAC name is (2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine.

Molecular Properties

Compound Name(2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine
PubChem CID90210403
Molecular FormulaC16H26ClN
Molecular Weight267.84 g/mol
Exact Mass267.18
IUPAC Name(2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine
SMILESC[C@@H](N)CCCc1cc(CCl)cc(C(C)(C)C)c1
InChIInChI=1S/C16H26ClN/c1-12(18)6-5-7-13-8-14(11-17)10-15(9-13)16(2,3)4/h8-10,12H,5-7,11,18H2,1-4H3/t12-/m1/s1
InChIKeyIOSRSICWXBUNJU-GFCCVEGCSA-N
XLogP4.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.84
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine?
The IUPAC name of (2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine (CID 90210403) is (2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine.
What is the SMILES notation for (2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine?
The canonical SMILES for (2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine is C[C@@H](N)CCCc1cc(CCl)cc(C(C)(C)C)c1.
What is the InChIKey of (2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine?
The InChIKey is IOSRSICWXBUNJU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H26ClN/c1-12(18)6-5-7-13-8-14(11-17)10-15(9-13)16(2,3)4/h8-10,12H,5-7,11,18H2,1-4H3/t12-/m1/s1.
What are the key properties of (2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine?
(2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine has a molecular weight of 267.84 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine is sourced from PubChem (CID 90210403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).