N-[3-(4-but-3-enyl-1H-pyrrol-3-yl)propyl]-N-methylhexan-1-amine;ethane

C20H38N2 — CID 142132074

IUPACN-[3-(4-but-3-enyl-1H-pyrrol-3-yl)propyl]-N-methylhexan-1-amine;ethane
SMILESC=CCCc1c[nH]cc1CCCN(C)CCCCCC.CC
InChIInChI=1S/C18H32N2.C2H6/c1-4-6-8-9-13-20(3)14-10-12-18-16-19-15-17(18)11-7-5-2;1-2/h5,15-16,19H,2,4,6-14H2,1,3H3;1-2H3
InChIKeyXAXIDBKVXHLFIS-UHFFFAOYSA-N
MW306.54 g/mol
LogP5.60
Rot. Bonds12

About N-[3-(4-but-3-enyl-1H-pyrrol-3-yl)propyl]-N-methylhexan-1-amine;ethane

N-[3-(4-but-3-enyl-1H-pyrrol-3-yl)propyl]-N-methylhexan-1-amine;ethane (PubChem CID 142132074) has the molecular formula C20H38N2 and a molecular weight of 306.54 g/mol. Its IUPAC name is N-[3-(4-but-3-enyl-1H-pyrrol-3-yl)propyl]-N-methylhexan-1-amine;ethane.

Molecular Properties

Compound NameN-[3-(4-but-3-enyl-1H-pyrrol-3-yl)propyl]-N-methylhexan-1-amine;ethane
PubChem CID142132074
Molecular FormulaC20H38N2
Molecular Weight306.54 g/mol
Exact Mass306.30
IUPAC NameN-[3-(4-but-3-enyl-1H-pyrrol-3-yl)propyl]-N-methylhexan-1-amine;ethane
SMILESC=CCCc1c[nH]cc1CCCN(C)CCCCCC.CC
InChIInChI=1S/C18H32N2.C2H6/c1-4-6-8-9-13-20(3)14-10-12-18-16-19-15-17(18)11-7-5-2;1-2/h5,15-16,19H,2,4,6-14H2,1,3H3;1-2H3
InChIKeyXAXIDBKVXHLFIS-UHFFFAOYSA-N
XLogP5.60
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.54
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

but-1-ene;ethane;N-heptyl-N-methylheptan-1-amine
CID 172567126
3,4-dihexyl-1H-pyrrole
CID 67204335
N-dodecyl-N-methyldodecan-1-amine;tetradecane
CID 118268401
N-methyl-N-pentacosylpentacosan-1-amine
CID 118952569
N-hexyl-N-methyldodecan-1-amine
CID 139978744
N-methyl-N-octadecyloctadecan-1-amine;N-methyl-N-tetradecyltetradecan-1-amine
CID 172776346
N-methyl-N-tridecyltetradecan-1-amine
CID 87351995
N-methyl-N-octylundecan-1-amine
CID 140654810
N,N'-dimethyl-N,N'-dioctyldecane-1,10-diamine
CID 19772875
N-hexadecyl-N-methylicosan-1-amine
CID 21242596
N-methyl-N-nonylundecan-1-amine
CID 603442
N-methyl-N-prop-2-enylhexadecan-1-amine
CID 100953658

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-but-3-enyl-1H-pyrrol-3-yl)propyl]-N-methylhexan-1-amine;ethane?
The IUPAC name of N-[3-(4-but-3-enyl-1H-pyrrol-3-yl)propyl]-N-methylhexan-1-amine;ethane (CID 142132074) is N-[3-(4-but-3-enyl-1H-pyrrol-3-yl)propyl]-N-methylhexan-1-amine;ethane.
What is the SMILES notation for N-[3-(4-but-3-enyl-1H-pyrrol-3-yl)propyl]-N-methylhexan-1-amine;ethane?
The canonical SMILES for N-[3-(4-but-3-enyl-1H-pyrrol-3-yl)propyl]-N-methylhexan-1-amine;ethane is C=CCCc1c[nH]cc1CCCN(C)CCCCCC.CC.
What is the InChIKey of N-[3-(4-but-3-enyl-1H-pyrrol-3-yl)propyl]-N-methylhexan-1-amine;ethane?
The InChIKey is XAXIDBKVXHLFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2.C2H6/c1-4-6-8-9-13-20(3)14-10-12-18-16-19-15-17(18)11-7-5-2;1-2/h5,15-16,19H,2,4,6-14H2,1,3H3;1-2H3.
What are the key properties of N-[3-(4-but-3-enyl-1H-pyrrol-3-yl)propyl]-N-methylhexan-1-amine;ethane?
N-[3-(4-but-3-enyl-1H-pyrrol-3-yl)propyl]-N-methylhexan-1-amine;ethane has a molecular weight of 306.54 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-but-3-enyl-1H-pyrrol-3-yl)propyl]-N-methylhexan-1-amine;ethane is sourced from PubChem (CID 142132074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).