4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline

C18H30N2 — CID 104501748

IUPAC4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline
SMILESCCC1(CC)CCN(CCC(C)c2ccc(N)cc2)C1
InChIInChI=1S/C18H30N2/c1-4-18(5-2)11-13-20(14-18)12-10-15(3)16-6-8-17(19)9-7-16/h6-9,15H,4-5,10-14,19H2,1-3H3
InChIKeyILOMYPIYZFQHHV-UHFFFAOYSA-N
MW274.45 g/mol
LogP4.27
Rot. Bonds6

About 4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline

4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline (PubChem CID 104501748) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline.

Molecular Properties

Compound Name4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline
PubChem CID104501748
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline
SMILESCCC1(CC)CCN(CCC(C)c2ccc(N)cc2)C1
InChIInChI=1S/C18H30N2/c1-4-18(5-2)11-13-20(14-18)12-10-15(3)16-6-8-17(19)9-7-16/h6-9,15H,4-5,10-14,19H2,1-3H3
InChIKeyILOMYPIYZFQHHV-UHFFFAOYSA-N
XLogP4.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Pyrrolidin-1-ylmethyl)aniline
CID 1096407
4-[(Azepan-1-yl)methyl]aniline
CID 1084713
4-Tert-Butylaniline
CID 69861
4-[(2-Methylpiperidin-1-yl)methyl]aniline
CID 3159023
Benzenemethanamine, 4-amino-N,N-dimethyl-
CID 308051
3-((S)-1-Propyl-piperidin-3-yl)-phenylamine
CID 10013665
4-Dimethylaminophenethylamine
CID 151268
4-(Piperidin-1-ylmethyl)aniline
CID 846150
4-[(4-Methylpiperidin-1-yl)methyl]aniline
CID 1084995
4-(2-(Pyrrolidin-1-yl)ethyl)aniline
CID 6487047
4-(1,1-Dimethylethyl)-N,N-dimethylbenzenamine
CID 76199
N-Propyl-N-(4-amino-phenylethyl)-3-(4-fluorophenyl)propylamine
CID 46212110

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline?
The IUPAC name of 4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline (CID 104501748) is 4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline.
What is the SMILES notation for 4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline?
The canonical SMILES for 4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline is CCC1(CC)CCN(CCC(C)c2ccc(N)cc2)C1.
What is the InChIKey of 4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline?
The InChIKey is ILOMYPIYZFQHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-4-18(5-2)11-13-20(14-18)12-10-15(3)16-6-8-17(19)9-7-16/h6-9,15H,4-5,10-14,19H2,1-3H3.
What are the key properties of 4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline?
4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline has a molecular weight of 274.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline is sourced from PubChem (CID 104501748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).