1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine

C16H21N — CID 170180536

IUPAC1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine
SMILESC=C(C)/C(C)=C\c1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H21N/c1-13(2)14(3)12-15-6-8-16(9-7-15)17-10-4-5-11-17/h6-9,12H,1,4-5,10-11H2,2-3H3/b14-12-
InChIKeyYSCYUXVOBYNEKP-OWBHPGMISA-N
MW227.35 g/mol
LogP4.27
Rot. Bonds3

About 1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine

1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine (PubChem CID 170180536) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine
PubChem CID170180536
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine
SMILESC=C(C)/C(C)=C\c1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H21N/c1-13(2)14(3)12-15-6-8-16(9-7-15)17-10-4-5-11-17/h6-9,12H,1,4-5,10-11H2,2-3H3/b14-12-
InChIKeyYSCYUXVOBYNEKP-OWBHPGMISA-N
XLogP4.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(E)-2-nitroprop-1-enyl]phenyl]piperidine
CID 12547493
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
2-[4-[(E)-1-(4-pyrrolidin-1-ylphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethanethiol
CID 58077953
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
1-[4-[1-(4-pyrrolidin-1-ylphenyl)prop-1-enyl]phenyl]pyrrolidine
CID 14343976
(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 21234790
(E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 110298696
ethane;methanol;1-phenylpiperidine
CID 177175072
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 56777682
3-(4-piperidin-1-ylphenyl)prop-2-en-1-ol
CID 169454389

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine?
The IUPAC name of 1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine (CID 170180536) is 1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine.
What is the SMILES notation for 1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine?
The canonical SMILES for 1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine is C=C(C)/C(C)=C\c1ccc(N2CCCC2)cc1.
What is the InChIKey of 1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine?
The InChIKey is YSCYUXVOBYNEKP-OWBHPGMISA-N. The full InChI is InChI=1S/C16H21N/c1-13(2)14(3)12-15-6-8-16(9-7-15)17-10-4-5-11-17/h6-9,12H,1,4-5,10-11H2,2-3H3/b14-12-.
What are the key properties of 1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine?
1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine has a molecular weight of 227.35 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine is sourced from PubChem (CID 170180536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).