N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-propan-2-ylaniline

C25H31N5 — CID 167446707

IUPACN-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-propan-2-ylaniline
SMILESCC(C)c1cccc(N)c1.[H]/N=C/c1cc(N/C(=N/C)c2ccccc2C)ccc1N
InChIInChI=1S/C16H18N4.C9H13N/c1-11-5-3-4-6-14(11)16(19-2)20-13-7-8-15(18)12(9-13)10-17;1-7(2)8-4-3-5-9(10)6-8/h3-10,17H,18H2,1-2H3,(H,19,20);3-7H,10H2,1-2H3/b17-10+;
InChIKeyWRBYWVJYPQDJKD-LZMXEPDESA-N
MW401.56 g/mol
LogP5.46
Rot. Bonds4

About N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-propan-2-ylaniline

N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-propan-2-ylaniline (PubChem CID 167446707) has the molecular formula C25H31N5 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-propan-2-ylaniline.

Molecular Properties

Compound NameN-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-propan-2-ylaniline
PubChem CID167446707
Molecular FormulaC25H31N5
Molecular Weight401.56 g/mol
Exact Mass401.26
IUPAC NameN-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-propan-2-ylaniline
SMILESCC(C)c1cccc(N)c1.[H]/N=C/c1cc(N/C(=N/C)c2ccccc2C)ccc1N
InChIInChI=1S/C16H18N4.C9H13N/c1-11-5-3-4-6-14(11)16(19-2)20-13-7-8-15(18)12(9-13)10-17;1-7(2)8-4-3-5-9(10)6-8/h3-10,17H,18H2,1-2H3,(H,19,20);3-7H,10H2,1-2H3/b17-10+;
InChIKeyWRBYWVJYPQDJKD-LZMXEPDESA-N
XLogP5.46
TPSA100.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.56
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-methylidenepentane
CID 167447359
phenyl N-(4-amino-3-methanimidoylphenyl)carbamate
CID 167447123
ethane;2-methanimidoylbenzene-1,4-diamine
CID 143170721
4-N-[5-(3-aminophenyl)-1,3,4-oxadiazol-2-yl]-2-methanimidoylbenzene-1,4-diamine
CID 167447147
N-(4-amino-3-methanimidoylphenyl)-4-tert-butylbenzamide
CID 142973995
2-methanimidoyl-4-N-(5-phenyl-1,3-thiazol-2-yl)benzene-1,4-diamine;molecular hydrogen
CID 143370621
(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea
CID 167446892
4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide
CID 142270818
N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 88885706
(Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide
CID 167297944
N-[3-(1-aminoethyl)phenyl]-2-methylbenzamide
CID 16788845
3-methanimidoyl-4-methylaniline
CID 142987257

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-propan-2-ylaniline?
The IUPAC name of N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-propan-2-ylaniline (CID 167446707) is N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-propan-2-ylaniline.
What is the SMILES notation for N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-propan-2-ylaniline?
The canonical SMILES for N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-propan-2-ylaniline is CC(C)c1cccc(N)c1.[H]/N=C/c1cc(N/C(=N/C)c2ccccc2C)ccc1N.
What is the InChIKey of N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-propan-2-ylaniline?
The InChIKey is WRBYWVJYPQDJKD-LZMXEPDESA-N. The full InChI is InChI=1S/C16H18N4.C9H13N/c1-11-5-3-4-6-14(11)16(19-2)20-13-7-8-15(18)12(9-13)10-17;1-7(2)8-4-3-5-9(10)6-8/h3-10,17H,18H2,1-2H3,(H,19,20);3-7H,10H2,1-2H3/b17-10+;.
What are the key properties of N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-propan-2-ylaniline?
N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-propan-2-ylaniline has a molecular weight of 401.56 g/mol, XLogP of 5.46, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-methanimidoylphenyl)-N',2-dimethylbenzenecarboximidamide;3-propan-2-ylaniline is sourced from PubChem (CID 167446707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).