4-[2-[[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]ethyl]benzenecarboximidamide

C14H23N5 — CID 143101112

IUPAC4-[2-[[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCN/C=C(\N)CCNC)cc1
InChIInChI=1S/C14H23N5/c1-18-8-7-13(15)10-19-9-6-11-2-4-12(5-3-11)14(16)17/h2-5,10,18-19H,6-9,15H2,1H3,(H3,16,17)/b13-10-
InChIKeyTTWQTBOFEPEDIX-RAXLEYEMSA-N
MW261.37 g/mol
LogP0.51
Rot. Bonds8

About 4-[2-[[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]ethyl]benzenecarboximidamide

4-[2-[[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]ethyl]benzenecarboximidamide (PubChem CID 143101112) has the molecular formula C14H23N5 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[2-[[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]ethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]ethyl]benzenecarboximidamide
PubChem CID143101112
Molecular FormulaC14H23N5
Molecular Weight261.37 g/mol
Exact Mass261.20
IUPAC Name4-[2-[[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCN/C=C(\N)CCNC)cc1
InChIInChI=1S/C14H23N5/c1-18-8-7-13(15)10-19-9-6-11-2-4-12(5-3-11)14(16)17/h2-5,10,18-19H,6-9,15H2,1H3,(H3,16,17)/b13-10-
InChIKeyTTWQTBOFEPEDIX-RAXLEYEMSA-N
XLogP0.51
TPSA99.95 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminoethyl)benzenecarboximidamide;dihydrochloride
CID 70294234
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
4-(3-methylbutyl)benzenecarboximidamide
CID 137472926
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
4-prop-2-enylbenzenecarboximidamide
CID 67813760
4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
CID 54094815
4-[4-(2-hydroxyethyl)phenoxy]benzenecarboximidamide
CID 107709008
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
4-(hydroxymethyl)benzenecarboximidamide;hydrochloride
CID 15597453
methanimidamide;4-[(Z)-5-[7-(methylamino)heptylamino]pent-1-enyl]benzenecarboximidamide
CID 144860197
4-[2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]benzenecarboximidamide
CID 57167650

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]ethyl]benzenecarboximidamide?
The IUPAC name of 4-[2-[[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]ethyl]benzenecarboximidamide (CID 143101112) is 4-[2-[[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]ethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]ethyl]benzenecarboximidamide?
The canonical SMILES for 4-[2-[[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]ethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCN/C=C(\N)CCNC)cc1.
What is the InChIKey of 4-[2-[[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]ethyl]benzenecarboximidamide?
The InChIKey is TTWQTBOFEPEDIX-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H23N5/c1-18-8-7-13(15)10-19-9-6-11-2-4-12(5-3-11)14(16)17/h2-5,10,18-19H,6-9,15H2,1H3,(H3,16,17)/b13-10-.
What are the key properties of 4-[2-[[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]ethyl]benzenecarboximidamide?
4-[2-[[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]ethyl]benzenecarboximidamide has a molecular weight of 261.37 g/mol, XLogP of 0.51, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]ethyl]benzenecarboximidamide is sourced from PubChem (CID 143101112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).