1-(4-butan-2-ylphenyl)-3-chloro-N,N-dimethylpropan-1-amine

C15H24ClN — CID 116907542

IUPAC1-(4-butan-2-ylphenyl)-3-chloro-N,N-dimethylpropan-1-amine
SMILESCCC(C)c1ccc(C(CCCl)N(C)C)cc1
InChIInChI=1S/C15H24ClN/c1-5-12(2)13-6-8-14(9-7-13)15(10-11-16)17(3)4/h6-9,12,15H,5,10-11H2,1-4H3
InChIKeySHNZWBBKCFKKRG-UHFFFAOYSA-N
MW253.82 g/mol
LogP4.43
Rot. Bonds6

About 1-(4-butan-2-ylphenyl)-3-chloro-N,N-dimethylpropan-1-amine

1-(4-butan-2-ylphenyl)-3-chloro-N,N-dimethylpropan-1-amine (PubChem CID 116907542) has the molecular formula C15H24ClN and a molecular weight of 253.82 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-chloro-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-chloro-N,N-dimethylpropan-1-amine
PubChem CID116907542
Molecular FormulaC15H24ClN
Molecular Weight253.82 g/mol
Exact Mass253.16
IUPAC Name1-(4-butan-2-ylphenyl)-3-chloro-N,N-dimethylpropan-1-amine
SMILESCCC(C)c1ccc(C(CCCl)N(C)C)cc1
InChIInChI=1S/C15H24ClN/c1-5-12(2)13-6-8-14(9-7-13)15(10-11-16)17(3)4/h6-9,12,15H,5,10-11H2,1-4H3
InChIKeySHNZWBBKCFKKRG-UHFFFAOYSA-N
XLogP4.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.82
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-chloro-N,N-dimethylpropan-1-amine
CID 116907526
3-chloro-N,N-dimethyl-1-[4-(2-methylpropyl)phenyl]propan-1-amine
CID 116907540
(1S)-3-chloro-N,N-dimethyl-1-phenylpropan-1-amine
CID 141341786
1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine
CID 116915181
1-butan-2-yl-4-(2-chloroethyl)benzene
CID 82255556
N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine
CID 115214911
1-butan-2-yl-4-(3-chloropropyl)benzene
CID 116926644
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
3-(4-butan-2-ylphenyl)-N-methylbutan-1-amine
CID 112507884
4-butan-2-yl-N-(2-chloroethyl)benzenesulfonamide
CID 162435605
4-butan-2-yl-N-methylaniline
CID 22675641
1-(4-butan-2-ylphenyl)-1-(dimethylamino)-2-methylpropan-2-ol
CID 116911318

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3-chloro-N,N-dimethylpropan-1-amine?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-chloro-N,N-dimethylpropan-1-amine (CID 116907542) is 1-(4-butan-2-ylphenyl)-3-chloro-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-chloro-N,N-dimethylpropan-1-amine?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-chloro-N,N-dimethylpropan-1-amine is CCC(C)c1ccc(C(CCCl)N(C)C)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-chloro-N,N-dimethylpropan-1-amine?
The InChIKey is SHNZWBBKCFKKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN/c1-5-12(2)13-6-8-14(9-7-13)15(10-11-16)17(3)4/h6-9,12,15H,5,10-11H2,1-4H3.
What are the key properties of 1-(4-butan-2-ylphenyl)-3-chloro-N,N-dimethylpropan-1-amine?
1-(4-butan-2-ylphenyl)-3-chloro-N,N-dimethylpropan-1-amine has a molecular weight of 253.82 g/mol, XLogP of 4.43, 6 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)-3-chloro-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 116907542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).