N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide

C19H33N5O — CID 135171855

IUPACN'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide
SMILESCC(C)CN(c1ccc(C(C)C/C(N)=N/N)cc1N)C1CCOCC1
InChIInChI=1S/C19H33N5O/c1-13(2)12-24(16-6-8-25-9-7-16)18-5-4-15(11-17(18)20)14(3)10-19(21)23-22/h4-5,11,13-14,16H,6-10,12,20,22H2,1-3H3,(H2,21,23)
InChIKeyATIVDKVVDNYXNQ-UHFFFAOYSA-N
MW347.51 g/mol
LogP2.63
Rot. Bonds7

About N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide

N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide (PubChem CID 135171855) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide.

Molecular Properties

Compound NameN'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide
PubChem CID135171855
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC NameN'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide
SMILESCC(C)CN(c1ccc(C(C)C/C(N)=N/N)cc1N)C1CCOCC1
InChIInChI=1S/C19H33N5O/c1-13(2)12-24(16-6-8-25-9-7-16)18-5-4-15(11-17(18)20)14(3)10-19(21)23-22/h4-5,11,13-14,16H,6-10,12,20,22H2,1-3H3,(H2,21,23)
InChIKeyATIVDKVVDNYXNQ-UHFFFAOYSA-N
XLogP2.63
TPSA102.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide?
The IUPAC name of N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide (CID 135171855) is N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide.
What is the SMILES notation for N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide?
The canonical SMILES for N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide is CC(C)CN(c1ccc(C(C)C/C(N)=N/N)cc1N)C1CCOCC1.
What is the InChIKey of N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide?
The InChIKey is ATIVDKVVDNYXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O/c1-13(2)12-24(16-6-8-25-9-7-16)18-5-4-15(11-17(18)20)14(3)10-19(21)23-22/h4-5,11,13-14,16H,6-10,12,20,22H2,1-3H3,(H2,21,23).
What are the key properties of N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide?
N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide has a molecular weight of 347.51 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide is sourced from PubChem (CID 135171855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).