ethane;N-[(3E)-penta-1,3-dien-2-yl]-4-(pyrrolidin-1-ylmethyl)aniline

C18H28N2 — CID 142467422

IUPACethane;N-[(3E)-penta-1,3-dien-2-yl]-4-(pyrrolidin-1-ylmethyl)aniline
SMILESC=C(/C=C/C)Nc1ccc(CN2CCCC2)cc1.CC
InChIInChI=1S/C16H22N2.C2H6/c1-3-6-14(2)17-16-9-7-15(8-10-16)13-18-11-4-5-12-18;1-2/h3,6-10,17H,2,4-5,11-13H2,1H3;1-2H3/b6-3+;
InChIKeyVANRHOITEYWNNQ-ZIKNSQGESA-N
MW272.44 g/mol
LogP4.81
Rot. Bonds5

About ethane;N-[(3E)-penta-1,3-dien-2-yl]-4-(pyrrolidin-1-ylmethyl)aniline

ethane;N-[(3E)-penta-1,3-dien-2-yl]-4-(pyrrolidin-1-ylmethyl)aniline (PubChem CID 142467422) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is ethane;N-[(3E)-penta-1,3-dien-2-yl]-4-(pyrrolidin-1-ylmethyl)aniline.

Molecular Properties

Compound Nameethane;N-[(3E)-penta-1,3-dien-2-yl]-4-(pyrrolidin-1-ylmethyl)aniline
PubChem CID142467422
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Nameethane;N-[(3E)-penta-1,3-dien-2-yl]-4-(pyrrolidin-1-ylmethyl)aniline
SMILESC=C(/C=C/C)Nc1ccc(CN2CCCC2)cc1.CC
InChIInChI=1S/C16H22N2.C2H6/c1-3-6-14(2)17-16-9-7-15(8-10-16)13-18-11-4-5-12-18;1-2/h3,6-10,17H,2,4-5,11-13H2,1H3;1-2H3/b6-3+;
InChIKeyVANRHOITEYWNNQ-ZIKNSQGESA-N
XLogP4.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843
N-[4-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 3292281
N-methyl-4-(piperidin-1-ylmethyl)aniline
CID 18319987
2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 935195
2-bromo-2-methyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 114327805
3-bromo-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 108739357
4-hydroxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79200789
2,2-difluoro-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 103602575
2-(methylamino)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 62639474
2-amino-2-ethyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79813584
2-methyl-2-(methylamino)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 62836738
2-(propan-2-ylamino)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 60671103

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3E)-penta-1,3-dien-2-yl]-4-(pyrrolidin-1-ylmethyl)aniline?
The IUPAC name of ethane;N-[(3E)-penta-1,3-dien-2-yl]-4-(pyrrolidin-1-ylmethyl)aniline (CID 142467422) is ethane;N-[(3E)-penta-1,3-dien-2-yl]-4-(pyrrolidin-1-ylmethyl)aniline.
What is the SMILES notation for ethane;N-[(3E)-penta-1,3-dien-2-yl]-4-(pyrrolidin-1-ylmethyl)aniline?
The canonical SMILES for ethane;N-[(3E)-penta-1,3-dien-2-yl]-4-(pyrrolidin-1-ylmethyl)aniline is C=C(/C=C/C)Nc1ccc(CN2CCCC2)cc1.CC.
What is the InChIKey of ethane;N-[(3E)-penta-1,3-dien-2-yl]-4-(pyrrolidin-1-ylmethyl)aniline?
The InChIKey is VANRHOITEYWNNQ-ZIKNSQGESA-N. The full InChI is InChI=1S/C16H22N2.C2H6/c1-3-6-14(2)17-16-9-7-15(8-10-16)13-18-11-4-5-12-18;1-2/h3,6-10,17H,2,4-5,11-13H2,1H3;1-2H3/b6-3+;.
What are the key properties of ethane;N-[(3E)-penta-1,3-dien-2-yl]-4-(pyrrolidin-1-ylmethyl)aniline?
ethane;N-[(3E)-penta-1,3-dien-2-yl]-4-(pyrrolidin-1-ylmethyl)aniline has a molecular weight of 272.44 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3E)-penta-1,3-dien-2-yl]-4-(pyrrolidin-1-ylmethyl)aniline is sourced from PubChem (CID 142467422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).