1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine

C16H25ClN2 — CID 114861034

IUPAC1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)ccc1N1CCCC1(C)C
InChIInChI=1S/C16H25ClN2/c1-4-14(18)11-12-10-13(17)6-7-15(12)19-9-5-8-16(19,2)3/h6-7,10,14H,4-5,8-9,11,18H2,1-3H3
InChIKeyMDMYNVYUJWWJAX-UHFFFAOYSA-N
MW280.84 g/mol
LogP4.00
Rot. Bonds4

About 1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine

1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine (PubChem CID 114861034) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine
PubChem CID114861034
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Cl)ccc1N1CCCC1(C)C
InChIInChI=1S/C16H25ClN2/c1-4-14(18)11-12-10-13(17)6-7-15(12)19-9-5-8-16(19,2)3/h6-7,10,14H,4-5,8-9,11,18H2,1-3H3
InChIKeyMDMYNVYUJWWJAX-UHFFFAOYSA-N
XLogP4.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine
CID 114851124
1-[5-chloro-2-(2-methylazepan-1-yl)phenyl]butan-2-amine
CID 114861727
1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine
CID 114862009
1-[3-chloro-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]propan-2-amine
CID 81166004
1-[5-chloro-2-(3,5-diethylpyrazol-1-yl)phenyl]butan-2-amine
CID 114862591
1-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]butan-2-amine
CID 114861313
1-[5-chloro-2-(2,5-dimethylmorpholin-4-yl)phenyl]butan-2-amine
CID 114860621
5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzenecarboximidamide
CID 63219551
1-[5-chloro-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]butan-2-amine
CID 114862477
5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline
CID 63216322
1-[4-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine
CID 114861183
1-[4-(chloromethyl)-2-fluorophenyl]-2,2-dimethylpyrrolidine
CID 63219417

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine (CID 114861034) is 1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine is CCC(N)Cc1cc(Cl)ccc1N1CCCC1(C)C.
What is the InChIKey of 1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine?
The InChIKey is MDMYNVYUJWWJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-4-14(18)11-12-10-13(17)6-7-15(12)19-9-5-8-16(19,2)3/h6-7,10,14H,4-5,8-9,11,18H2,1-3H3.
What are the key properties of 1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine?
1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine has a molecular weight of 280.84 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 114861034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).