1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine

C13H20ClN — CID 116915181

IUPAC1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine
SMILESCCC(C)c1ccc(C(Cl)N(C)C)cc1
InChIInChI=1S/C13H20ClN/c1-5-10(2)11-6-8-12(9-7-11)13(14)15(3)4/h6-10,13H,5H2,1-4H3
InChIKeyOGZJORQNVAAMSM-UHFFFAOYSA-N
MW225.76 g/mol
LogP4.00
Rot. Bonds4

About 1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine

1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine (PubChem CID 116915181) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine
PubChem CID116915181
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine
SMILESCCC(C)c1ccc(C(Cl)N(C)C)cc1
InChIInChI=1S/C13H20ClN/c1-5-10(2)11-6-8-12(9-7-11)13(14)15(3)4/h6-10,13H,5H2,1-4H3
InChIKeyOGZJORQNVAAMSM-UHFFFAOYSA-N
XLogP4.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butan-2-ylphenyl)-3-chloro-N,N-dimethylpropan-1-amine
CID 116907542
1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene
CID 63430333
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
1-(4-butan-2-ylphenyl)-1-(dimethylamino)-2-methylpropan-2-ol
CID 116911318
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
CID 7026226
1-butan-2-yl-4-fluorobenzene
CID 11829648
1-butan-2-yl-4-(1-chloro-2,2-dimethylbutyl)benzene
CID 63429913
2-amino-3-(4-butan-2-ylphenyl)-3-(dimethylamino)propan-1-ol
CID 116911554
N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine
CID 115214911
2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile
CID 116913691
(4-butan-2-ylphenyl)azanium chloride
CID 91157612
N-(4-butan-2-ylphenyl)-4-propan-2-yl-N-(4-propan-2-ylphenyl)aniline;ethane
CID 143909835

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine?
The IUPAC name of 1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine (CID 116915181) is 1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine is CCC(C)c1ccc(C(Cl)N(C)C)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine?
The InChIKey is OGZJORQNVAAMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-5-10(2)11-6-8-12(9-7-11)13(14)15(3)4/h6-10,13H,5H2,1-4H3.
What are the key properties of 1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine?
1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine has a molecular weight of 225.76 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine is sourced from PubChem (CID 116915181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).