4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline

C18H29N3 — CID 104501664

IUPAC4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline
SMILESCC(CCN1CCC(N2CCCC2)C1)c1ccc(N)cc1
InChIInChI=1S/C18H29N3/c1-15(16-4-6-17(19)7-5-16)8-12-20-13-9-18(14-20)21-10-2-3-11-21/h4-7,15,18H,2-3,8-14,19H2,1H3
InChIKeySERQUYLGBRXDMT-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.93
Rot. Bonds5

About 4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline

4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline (PubChem CID 104501664) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline.

Molecular Properties

Compound Name4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline
PubChem CID104501664
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline
SMILESCC(CCN1CCC(N2CCCC2)C1)c1ccc(N)cc1
InChIInChI=1S/C18H29N3/c1-15(16-4-6-17(19)7-5-16)8-12-20-13-9-18(14-20)21-10-2-3-11-21/h4-7,15,18H,2-3,8-14,19H2,1H3
InChIKeySERQUYLGBRXDMT-UHFFFAOYSA-N
XLogP2.93
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-(Pyrrolidin-1-yl)ethyl)aniline
CID 6487047
(3aR,6aR)1-(4''-Fluoro-biphenyl-4-yl)-5-methyl-octahydropyrrolo[3,4-b]pyrrole
CID 24743584
(3aR,6aR)-1-(4-Benzyl-phenyl)-5-methyl-octahydro-pyrrolo[3,4-b]pyrrole
CID 24743745
(3aR,6aR)-1-Biphenyl-4-yl-5-methyl-octahydro-pyrrolo[3,4-b]pyrrole
CID 44221718
4-(Pyrrolidin-1-ylmethyl)aniline
CID 776852
4-{2-[Methyl-(2-pyrrolidin-1-yl-ethyl)-amino]-ethyl}-phenylamine
CID 401810
2-{2-[Methyl-(2-pyrrolidin-1-yl-ethyl)-amino]-ethyl}-phenylamine
CID 401812
3-{2-[Methyl-(2-pyrrolidin-1-yl-ethyl)-amino]-ethyl}-phenylamine
CID 401816
(1S,4S)-2-methyl-5-(4-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptane
CID 118735745
4-(2-(Pyrrolidin-1-yl)ethyl)aniline hydrochloride
CID 24746770
Aniline, 4,4'-(3-dimethylaminopropylidene)di-
CID 30936
4-(2-Dimethylaminoethyl)aniline
CID 14939861

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline?
The IUPAC name of 4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline (CID 104501664) is 4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline.
What is the SMILES notation for 4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline?
The canonical SMILES for 4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline is CC(CCN1CCC(N2CCCC2)C1)c1ccc(N)cc1.
What is the InChIKey of 4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline?
The InChIKey is SERQUYLGBRXDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-15(16-4-6-17(19)7-5-16)8-12-20-13-9-18(14-20)21-10-2-3-11-21/h4-7,15,18H,2-3,8-14,19H2,1H3.
What are the key properties of 4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline?
4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline has a molecular weight of 287.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline is sourced from PubChem (CID 104501664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).