1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine

C16H25ClN2 — CID 114862009

IUPAC1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Cl)cc1N1CCC(C)(C)C1
InChIInChI=1S/C16H25ClN2/c1-4-14(18)9-12-5-6-13(17)10-15(12)19-8-7-16(2,3)11-19/h5-6,10,14H,4,7-9,11,18H2,1-3H3
InChIKeyGGJKDPACGZYFJM-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.86
Rot. Bonds4

About 1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine

1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine (PubChem CID 114862009) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine
PubChem CID114862009
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Cl)cc1N1CCC(C)(C)C1
InChIInChI=1S/C16H25ClN2/c1-4-14(18)9-12-5-6-13(17)10-15(12)19-8-7-16(2,3)11-19/h5-6,10,14H,4,7-9,11,18H2,1-3H3
InChIKeyGGJKDPACGZYFJM-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine
CID 114861183
1-[4-(4,4-dimethylpiperidin-1-yl)-2-methylphenyl]butan-2-amine
CID 63794169
1-[5-chloro-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine
CID 114861034
1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine
CID 65286445
5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde
CID 114844443
1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine
CID 114846776
1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine
CID 107459852
4-chloro-2-(3,3-dimethylazetidin-1-yl)aniline
CID 79688977
1-[5-chloro-2-(2,2,6-trimethylmorpholin-4-yl)phenyl]butan-2-amine
CID 114861313
1-[2-(4-ethyl-4-methylpiperidin-1-yl)phenyl]butan-2-amine
CID 63793471
1-[2-(bromomethyl)-5-chlorophenyl]-4,4-dimethylazepane
CID 107084125
(1S)-1-[2-(3,3-dimethylpyrrolidin-1-yl)phenyl]propan-1-amine
CID 103959036

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine (CID 114862009) is 1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine is CCC(N)Cc1ccc(Cl)cc1N1CCC(C)(C)C1.
What is the InChIKey of 1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine?
The InChIKey is GGJKDPACGZYFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-4-14(18)9-12-5-6-13(17)10-15(12)19-8-7-16(2,3)11-19/h5-6,10,14H,4,7-9,11,18H2,1-3H3.
What are the key properties of 1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine?
1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine has a molecular weight of 280.84 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(3,3-dimethylpyrrolidin-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 114862009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).