[(1S)-1-(3,4-dimethylphenyl)propyl]azanium

C11H18N+ — CID 7176018

IUPAC[(1S)-1-(3,4-dimethylphenyl)propyl]azanium
SMILESCC[C@H]([NH3+])c1ccc(C)c(C)c1
InChIInChI=1S/C11H17N/c1-4-11(12)10-6-5-8(2)9(3)7-10/h5-7,11H,4,12H2,1-3H3/p+1/t11-/m0/s1
InChIKeyWCTLOIPMQALXLC-NSHDSACASA-O
MW164.27 g/mol
LogP2.00
Rot. Bonds2

About [(1S)-1-(3,4-dimethylphenyl)propyl]azanium

[(1S)-1-(3,4-dimethylphenyl)propyl]azanium (PubChem CID 7176018) has the molecular formula C11H18N+ and a molecular weight of 164.27 g/mol. Its IUPAC name is [(1S)-1-(3,4-dimethylphenyl)propyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3,4-dimethylphenyl)propyl]azanium
PubChem CID7176018
Molecular FormulaC11H18N+
Molecular Weight164.27 g/mol
Exact Mass164.14
IUPAC Name[(1S)-1-(3,4-dimethylphenyl)propyl]azanium
SMILESCC[C@H]([NH3+])c1ccc(C)c(C)c1
InChIInChI=1S/C11H17N/c1-4-11(12)10-6-5-8(2)9(3)7-10/h5-7,11H,4,12H2,1-3H3/p+1/t11-/m0/s1
InChIKeyWCTLOIPMQALXLC-NSHDSACASA-O
XLogP2.00
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 54500357
4-(1-methoxypropyl)-1,2-dimethylbenzene
CID 54163976
[1-(3,4-dimethylphenyl)-2,2-dimethylpropyl]azanium
CID 59124075
(1R)-1-(3,4-dimethylphenyl)-2-methylbutan-1-amine
CID 131078048
[(1S)-1-(4-bromophenyl)propyl]azanium
CID 7127716
4-[1-(3,4-dimethylphenyl)decyl]-1,2-dimethylbenzene
CID 23336050
4-(1-butan-2-yloxyethyl)-1,2-dimethylbenzene
CID 57274293
(4-butan-2-ylphenyl)-(3,4-dimethylphenyl)methanol
CID 63426275
(1R)-1-(3,4-dimethylphenyl)hexan-1-amine;hydrochloride
CID 171200481
2-(3,4-dimethylphenyl)-N-methylpentan-3-amine
CID 79307170
4-hex-5-yn-3-yl-1,2-dimethylbenzene
CID 83927933
(4-butan-2-ylphenyl)-(3,4-dimethylphenyl)methanamine
CID 43108648

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4-dimethylphenyl)propyl]azanium?
The IUPAC name of [(1S)-1-(3,4-dimethylphenyl)propyl]azanium (CID 7176018) is [(1S)-1-(3,4-dimethylphenyl)propyl]azanium.
What is the SMILES notation for [(1S)-1-(3,4-dimethylphenyl)propyl]azanium?
The canonical SMILES for [(1S)-1-(3,4-dimethylphenyl)propyl]azanium is CC[C@H]([NH3+])c1ccc(C)c(C)c1.
What is the InChIKey of [(1S)-1-(3,4-dimethylphenyl)propyl]azanium?
The InChIKey is WCTLOIPMQALXLC-NSHDSACASA-O. The full InChI is InChI=1S/C11H17N/c1-4-11(12)10-6-5-8(2)9(3)7-10/h5-7,11H,4,12H2,1-3H3/p+1/t11-/m0/s1.
What are the key properties of [(1S)-1-(3,4-dimethylphenyl)propyl]azanium?
[(1S)-1-(3,4-dimethylphenyl)propyl]azanium has a molecular weight of 164.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4-dimethylphenyl)propyl]azanium is sourced from PubChem (CID 7176018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).