(1S)-3-methyl-1-(2,3,4,5,6-pentamethylphenyl)butan-1-amine

C16H27N — CID 28525663

IUPAC(1S)-3-methyl-1-(2,3,4,5,6-pentamethylphenyl)butan-1-amine
SMILESCc1c(C)c(C)c([C@@H](N)CC(C)C)c(C)c1C
InChIInChI=1S/C16H27N/c1-9(2)8-15(17)16-13(6)11(4)10(3)12(5)14(16)7/h9,15H,8,17H2,1-7H3/t15-/m0/s1
InChIKeyNVMJWXJRRBHDNN-HNNXBMFYSA-N
MW233.40 g/mol
LogP4.27
Rot. Bonds3

About (1S)-3-methyl-1-(2,3,4,5,6-pentamethylphenyl)butan-1-amine

(1S)-3-methyl-1-(2,3,4,5,6-pentamethylphenyl)butan-1-amine (PubChem CID 28525663) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is (1S)-3-methyl-1-(2,3,4,5,6-pentamethylphenyl)butan-1-amine.

Molecular Properties

Compound Name(1S)-3-methyl-1-(2,3,4,5,6-pentamethylphenyl)butan-1-amine
PubChem CID28525663
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name(1S)-3-methyl-1-(2,3,4,5,6-pentamethylphenyl)butan-1-amine
SMILESCc1c(C)c(C)c([C@@H](N)CC(C)C)c(C)c1C
InChIInChI=1S/C16H27N/c1-9(2)8-15(17)16-13(6)11(4)10(3)12(5)14(16)7/h9,15H,8,17H2,1-7H3/t15-/m0/s1
InChIKeyNVMJWXJRRBHDNN-HNNXBMFYSA-N
XLogP4.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(2,3,4,5,6-pentamethylphenyl)ethane-1,2-diamine;hydrochloride
CID 171232942
1-(4-methoxy-2,6-dimethylphenyl)-3-methylbutan-1-amine
CID 82048906
3-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 102244081
(1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine
CID 28501623
(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209954
(1R)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171201173
1-(2,3-dimethylphenyl)-3-methylbutan-1-amine
CID 584234
(1R)-1-(4-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 131315667
(1R)-1-(3,5-dichloro-4-pyridinyl)-3-methylbutan-1-amine;hydrochloride
CID 171204661
(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209149
2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol
CID 131475415
(1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171220710

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-(2,3,4,5,6-pentamethylphenyl)butan-1-amine?
The IUPAC name of (1S)-3-methyl-1-(2,3,4,5,6-pentamethylphenyl)butan-1-amine (CID 28525663) is (1S)-3-methyl-1-(2,3,4,5,6-pentamethylphenyl)butan-1-amine.
What is the SMILES notation for (1S)-3-methyl-1-(2,3,4,5,6-pentamethylphenyl)butan-1-amine?
The canonical SMILES for (1S)-3-methyl-1-(2,3,4,5,6-pentamethylphenyl)butan-1-amine is Cc1c(C)c(C)c([C@@H](N)CC(C)C)c(C)c1C.
What is the InChIKey of (1S)-3-methyl-1-(2,3,4,5,6-pentamethylphenyl)butan-1-amine?
The InChIKey is NVMJWXJRRBHDNN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H27N/c1-9(2)8-15(17)16-13(6)11(4)10(3)12(5)14(16)7/h9,15H,8,17H2,1-7H3/t15-/m0/s1.
What are the key properties of (1S)-3-methyl-1-(2,3,4,5,6-pentamethylphenyl)butan-1-amine?
(1S)-3-methyl-1-(2,3,4,5,6-pentamethylphenyl)butan-1-amine has a molecular weight of 233.40 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-(2,3,4,5,6-pentamethylphenyl)butan-1-amine is sourced from PubChem (CID 28525663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).