[(2R)-1-chloro-3-(3-methylphenoxy)propan-2-yl]-propan-2-ylazanium

C13H21ClNO+ — CID 6946774

IUPAC[(2R)-1-chloro-3-(3-methylphenoxy)propan-2-yl]-propan-2-ylazanium
SMILESCc1cccc(OC[C@H](CCl)[NH2+]C(C)C)c1
InChIInChI=1S/C13H20ClNO/c1-10(2)15-12(8-14)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,15H,8-9H2,1-3H3/p+1/t12-/m0/s1
InChIKeyGPSWDSZSEXOLKR-LBPRGKRZSA-O
MW242.77 g/mol
LogP1.95
Rot. Bonds6

About [(2R)-1-chloro-3-(3-methylphenoxy)propan-2-yl]-propan-2-ylazanium

[(2R)-1-chloro-3-(3-methylphenoxy)propan-2-yl]-propan-2-ylazanium (PubChem CID 6946774) has the molecular formula C13H21ClNO+ and a molecular weight of 242.77 g/mol. Its IUPAC name is [(2R)-1-chloro-3-(3-methylphenoxy)propan-2-yl]-propan-2-ylazanium.

Molecular Properties

Compound Name[(2R)-1-chloro-3-(3-methylphenoxy)propan-2-yl]-propan-2-ylazanium
PubChem CID6946774
Molecular FormulaC13H21ClNO+
Molecular Weight242.77 g/mol
Exact Mass242.13
IUPAC Name[(2R)-1-chloro-3-(3-methylphenoxy)propan-2-yl]-propan-2-ylazanium
SMILESCc1cccc(OC[C@H](CCl)[NH2+]C(C)C)c1
InChIInChI=1S/C13H20ClNO/c1-10(2)15-12(8-14)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,15H,8-9H2,1-3H3/p+1/t12-/m0/s1
InChIKeyGPSWDSZSEXOLKR-LBPRGKRZSA-O
XLogP1.95
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 51.95
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-[3-chloro-2-[1-chloro-3-(3-methylphenoxy)propan-2-yl]sulfanylpropoxy]-3-methylbenzene
CID 3544662
(2S)-2-methyl-3-(3-methylphenoxy)propan-1-amine
CID 93237376
1-methyl-3-(2,4,4-trimethylpentoxy)benzene
CID 163995199
1-methyl-3-[3-(2-methylpropoxy)phenyl]benzene
CID 144804713
1-(3-methylphenoxy)butan-2-ol
CID 13089920
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-bromo-3-[(2S)-3-chloro-2-methylpropoxy]benzene
CID 86611004
3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine
CID 16795067
2-amino-3-(3-methylphenoxy)propan-1-ol
CID 64802695
N-methyl-1-(3-methylphenoxy)butan-2-amine
CID 62038283
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
(1R)-2-(3-methylphenoxy)-1-pyridin-2-ylethanol
CID 129362885

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-chloro-3-(3-methylphenoxy)propan-2-yl]-propan-2-ylazanium?
The IUPAC name of [(2R)-1-chloro-3-(3-methylphenoxy)propan-2-yl]-propan-2-ylazanium (CID 6946774) is [(2R)-1-chloro-3-(3-methylphenoxy)propan-2-yl]-propan-2-ylazanium.
What is the SMILES notation for [(2R)-1-chloro-3-(3-methylphenoxy)propan-2-yl]-propan-2-ylazanium?
The canonical SMILES for [(2R)-1-chloro-3-(3-methylphenoxy)propan-2-yl]-propan-2-ylazanium is Cc1cccc(OC[C@H](CCl)[NH2+]C(C)C)c1.
What is the InChIKey of [(2R)-1-chloro-3-(3-methylphenoxy)propan-2-yl]-propan-2-ylazanium?
The InChIKey is GPSWDSZSEXOLKR-LBPRGKRZSA-O. The full InChI is InChI=1S/C13H20ClNO/c1-10(2)15-12(8-14)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,15H,8-9H2,1-3H3/p+1/t12-/m0/s1.
What are the key properties of [(2R)-1-chloro-3-(3-methylphenoxy)propan-2-yl]-propan-2-ylazanium?
[(2R)-1-chloro-3-(3-methylphenoxy)propan-2-yl]-propan-2-ylazanium has a molecular weight of 242.77 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-chloro-3-(3-methylphenoxy)propan-2-yl]-propan-2-ylazanium is sourced from PubChem (CID 6946774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).