2-[3-(1-methylpyrrol-1-ium-1-yl)propyl]benzene-1,4-diamine

C14H20N3+ — CID 168720542

IUPAC2-[3-(1-methylpyrrol-1-ium-1-yl)propyl]benzene-1,4-diamine
SMILESC[N+]1(CCCc2cc(N)ccc2N)C=CC=C1
InChIInChI=1S/C14H20N3/c1-17(8-2-3-9-17)10-4-5-12-11-13(15)6-7-14(12)16/h2-3,6-9,11H,4-5,10,15-16H2,1H3/q+1
InChIKeyCTLWSZWLCRDXSQ-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.27
Rot. Bonds4

About 2-[3-(1-methylpyrrol-1-ium-1-yl)propyl]benzene-1,4-diamine

2-[3-(1-methylpyrrol-1-ium-1-yl)propyl]benzene-1,4-diamine (PubChem CID 168720542) has the molecular formula C14H20N3+ and a molecular weight of 230.33 g/mol. Its IUPAC name is 2-[3-(1-methylpyrrol-1-ium-1-yl)propyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[3-(1-methylpyrrol-1-ium-1-yl)propyl]benzene-1,4-diamine
PubChem CID168720542
Molecular FormulaC14H20N3+
Molecular Weight230.33 g/mol
Exact Mass230.17
IUPAC Name2-[3-(1-methylpyrrol-1-ium-1-yl)propyl]benzene-1,4-diamine
SMILESC[N+]1(CCCc2cc(N)ccc2N)C=CC=C1
InChIInChI=1S/C14H20N3/c1-17(8-2-3-9-17)10-4-5-12-11-13(15)6-7-14(12)16/h2-3,6-9,11H,4-5,10,15-16H2,1H3/q+1
InChIKeyCTLWSZWLCRDXSQ-UHFFFAOYSA-N
XLogP2.27
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-diaminophenyl)ethanol
CID 160672831
benzene-1,2-diamine;3-(2,5-diaminophenyl)propan-1-ol
CID 174915538
2-(2-trimethylsilylethyl)benzene-1,4-diamine;dihydrochloride
CID 22222846
2-[2-(2-methylphenyl)ethyl]benzene-1,4-diamine
CID 175547385
4-(4-aminophenyl)-2-pentylaniline
CID 66665137
2-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 59646170
4-[(E)-hex-4-enyl]benzene-1,3-diamine
CID 173339882
4-(4-aminophenyl)-2-propylaniline
CID 67866626
3-(2-amino-5-methylphenyl)propan-1-ol
CID 58554503
2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine
CID 57055937
4-bromo-2-butylaniline
CID 23053370
2-[(2,5-diaminophenyl)methyl]phenol
CID 59646189

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpyrrol-1-ium-1-yl)propyl]benzene-1,4-diamine?
The IUPAC name of 2-[3-(1-methylpyrrol-1-ium-1-yl)propyl]benzene-1,4-diamine (CID 168720542) is 2-[3-(1-methylpyrrol-1-ium-1-yl)propyl]benzene-1,4-diamine.
What is the SMILES notation for 2-[3-(1-methylpyrrol-1-ium-1-yl)propyl]benzene-1,4-diamine?
The canonical SMILES for 2-[3-(1-methylpyrrol-1-ium-1-yl)propyl]benzene-1,4-diamine is C[N+]1(CCCc2cc(N)ccc2N)C=CC=C1.
What is the InChIKey of 2-[3-(1-methylpyrrol-1-ium-1-yl)propyl]benzene-1,4-diamine?
The InChIKey is CTLWSZWLCRDXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N3/c1-17(8-2-3-9-17)10-4-5-12-11-13(15)6-7-14(12)16/h2-3,6-9,11H,4-5,10,15-16H2,1H3/q+1.
What are the key properties of 2-[3-(1-methylpyrrol-1-ium-1-yl)propyl]benzene-1,4-diamine?
2-[3-(1-methylpyrrol-1-ium-1-yl)propyl]benzene-1,4-diamine has a molecular weight of 230.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyrrol-1-ium-1-yl)propyl]benzene-1,4-diamine is sourced from PubChem (CID 168720542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).