4-[[cyclopropyl-[2-(1-methylimidazol-2-yl)ethyl]amino]methyl]aniline

C16H22N4 — CID 114528265

IUPAC4-[[cyclopropyl-[2-(1-methylimidazol-2-yl)ethyl]amino]methyl]aniline
SMILESCn1ccnc1CCN(Cc1ccc(N)cc1)C1CC1
InChIInChI=1S/C16H22N4/c1-19-11-9-18-16(19)8-10-20(15-6-7-15)12-13-2-4-14(17)5-3-13/h2-5,9,11,15H,6-8,10,12,17H2,1H3
InChIKeyUERFGBFKVSMDNQ-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.21
Rot. Bonds6

About 4-[[cyclopropyl-[2-(1-methylimidazol-2-yl)ethyl]amino]methyl]aniline

4-[[cyclopropyl-[2-(1-methylimidazol-2-yl)ethyl]amino]methyl]aniline (PubChem CID 114528265) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-[[cyclopropyl-[2-(1-methylimidazol-2-yl)ethyl]amino]methyl]aniline.

Molecular Properties

Compound Name4-[[cyclopropyl-[2-(1-methylimidazol-2-yl)ethyl]amino]methyl]aniline
PubChem CID114528265
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name4-[[cyclopropyl-[2-(1-methylimidazol-2-yl)ethyl]amino]methyl]aniline
SMILESCn1ccnc1CCN(Cc1ccc(N)cc1)C1CC1
InChIInChI=1S/C16H22N4/c1-19-11-9-18-16(19)8-10-20(15-6-7-15)12-13-2-4-14(17)5-3-13/h2-5,9,11,15H,6-8,10,12,17H2,1H3
InChIKeyUERFGBFKVSMDNQ-UHFFFAOYSA-N
XLogP2.21
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopropyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanol
CID 114531207
4-[[cyclopropyl(2-pyridin-2-ylethyl)amino]methyl]aniline
CID 60892235
2-[cyclopentyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanol
CID 114531217
N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
CID 77092489
N-(furan-3-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]cyclohexanamine
CID 122158285
4-[(4-aminophenyl)methyl-cyclopropylamino]-2-methylbutan-2-ol
CID 79356213
N-[2-(2-methoxy-4-methylphenoxy)ethyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
CID 91841422
3-[(4-aminophenyl)methyl-cyclopropylamino]propanamide
CID 43460663
3-amino-N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 60946346
4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline
CID 65093300
4-[1-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]aniline
CID 63013171
4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline
CID 43460624

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl-[2-(1-methylimidazol-2-yl)ethyl]amino]methyl]aniline?
The IUPAC name of 4-[[cyclopropyl-[2-(1-methylimidazol-2-yl)ethyl]amino]methyl]aniline (CID 114528265) is 4-[[cyclopropyl-[2-(1-methylimidazol-2-yl)ethyl]amino]methyl]aniline.
What is the SMILES notation for 4-[[cyclopropyl-[2-(1-methylimidazol-2-yl)ethyl]amino]methyl]aniline?
The canonical SMILES for 4-[[cyclopropyl-[2-(1-methylimidazol-2-yl)ethyl]amino]methyl]aniline is Cn1ccnc1CCN(Cc1ccc(N)cc1)C1CC1.
What is the InChIKey of 4-[[cyclopropyl-[2-(1-methylimidazol-2-yl)ethyl]amino]methyl]aniline?
The InChIKey is UERFGBFKVSMDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-19-11-9-18-16(19)8-10-20(15-6-7-15)12-13-2-4-14(17)5-3-13/h2-5,9,11,15H,6-8,10,12,17H2,1H3.
What are the key properties of 4-[[cyclopropyl-[2-(1-methylimidazol-2-yl)ethyl]amino]methyl]aniline?
4-[[cyclopropyl-[2-(1-methylimidazol-2-yl)ethyl]amino]methyl]aniline has a molecular weight of 270.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-[2-(1-methylimidazol-2-yl)ethyl]amino]methyl]aniline is sourced from PubChem (CID 114528265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).