N'-[4-(2-aminoethyl)phenyl]-1H-pyrrole-2-carboximidamide

C13H16N4 — CID 135601298

IUPACN'-[4-(2-aminoethyl)phenyl]-1H-pyrrole-2-carboximidamide
SMILESNCCc1ccc(/N=C(\N)c2ccc[nH]2)cc1
InChIInChI=1S/C13H16N4/c14-8-7-10-3-5-11(6-4-10)17-13(15)12-2-1-9-16-12/h1-6,9,16H,7-8,14H2,(H2,15,17)
InChIKeyFQDZKMKGCSBNPC-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.55
Rot. Bonds4

About N'-[4-(2-aminoethyl)phenyl]-1H-pyrrole-2-carboximidamide

N'-[4-(2-aminoethyl)phenyl]-1H-pyrrole-2-carboximidamide (PubChem CID 135601298) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is N'-[4-(2-aminoethyl)phenyl]-1H-pyrrole-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-(2-aminoethyl)phenyl]-1H-pyrrole-2-carboximidamide
PubChem CID135601298
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC NameN'-[4-(2-aminoethyl)phenyl]-1H-pyrrole-2-carboximidamide
SMILESNCCc1ccc(/N=C(\N)c2ccc[nH]2)cc1
InChIInChI=1S/C13H16N4/c14-8-7-10-3-5-11(6-4-10)17-13(15)12-2-1-9-16-12/h1-6,9,16H,7-8,14H2,(H2,15,17)
InChIKeyFQDZKMKGCSBNPC-UHFFFAOYSA-N
XLogP1.55
TPSA80.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Indole
CID 798
Tryptamine
CID 1150
Mifentidine
CID 71263
Tryptaminium
CID 3985862
Midaglizole
CID 68864
(1H-indol-5-yl)methanamine
CID 54791
N-Ethyltryptamine
CID 6092
4-(Pyridin-2-yl)aniline
CID 459518
N-(2-benzyl),N-(1-methylpyrrol-2-ylmethyl)amine
CID 2222065
5-Methyl-N,N-dimethyltryptamine
CID 1837
2-Phenylpyrrole
CID 72898
4,5,6,7-Tetrahydroindole
CID 97429

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-aminoethyl)phenyl]-1H-pyrrole-2-carboximidamide?
The IUPAC name of N'-[4-(2-aminoethyl)phenyl]-1H-pyrrole-2-carboximidamide (CID 135601298) is N'-[4-(2-aminoethyl)phenyl]-1H-pyrrole-2-carboximidamide.
What is the SMILES notation for N'-[4-(2-aminoethyl)phenyl]-1H-pyrrole-2-carboximidamide?
The canonical SMILES for N'-[4-(2-aminoethyl)phenyl]-1H-pyrrole-2-carboximidamide is NCCc1ccc(/N=C(\N)c2ccc[nH]2)cc1.
What is the InChIKey of N'-[4-(2-aminoethyl)phenyl]-1H-pyrrole-2-carboximidamide?
The InChIKey is FQDZKMKGCSBNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c14-8-7-10-3-5-11(6-4-10)17-13(15)12-2-1-9-16-12/h1-6,9,16H,7-8,14H2,(H2,15,17).
What are the key properties of N'-[4-(2-aminoethyl)phenyl]-1H-pyrrole-2-carboximidamide?
N'-[4-(2-aminoethyl)phenyl]-1H-pyrrole-2-carboximidamide has a molecular weight of 228.30 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-aminoethyl)phenyl]-1H-pyrrole-2-carboximidamide is sourced from PubChem (CID 135601298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).