N'-[amino(methyl)amino]-3-chloro-4-methoxybenzenecarboximidamide

C9H13ClN4O — CID 143625648

IUPACN'-[amino(methyl)amino]-3-chloro-4-methoxybenzenecarboximidamide
SMILESCOc1ccc(/C(N)=N/N(C)N)cc1Cl
InChIInChI=1S/C9H13ClN4O/c1-14(12)13-9(11)6-3-4-8(15-2)7(10)5-6/h3-5H,12H2,1-2H3,(H2,11,13)
InChIKeyBCJZJYFWHKNYLZ-UHFFFAOYSA-N
MW228.68 g/mol
LogP0.77
Rot. Bonds3

About N'-[amino(methyl)amino]-3-chloro-4-methoxybenzenecarboximidamide

N'-[amino(methyl)amino]-3-chloro-4-methoxybenzenecarboximidamide (PubChem CID 143625648) has the molecular formula C9H13ClN4O and a molecular weight of 228.68 g/mol. Its IUPAC name is N'-[amino(methyl)amino]-3-chloro-4-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-[amino(methyl)amino]-3-chloro-4-methoxybenzenecarboximidamide
PubChem CID143625648
Molecular FormulaC9H13ClN4O
Molecular Weight228.68 g/mol
Exact Mass228.08
IUPAC NameN'-[amino(methyl)amino]-3-chloro-4-methoxybenzenecarboximidamide
SMILESCOc1ccc(/C(N)=N/N(C)N)cc1Cl
InChIInChI=1S/C9H13ClN4O/c1-14(12)13-9(11)6-3-4-8(15-2)7(10)5-6/h3-5H,12H2,1-2H3,(H2,11,13)
InChIKeyBCJZJYFWHKNYLZ-UHFFFAOYSA-N
XLogP0.77
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N'-amino-3-chloro-4-methoxybenzenecarboximidamide
CID 77052841
2-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]acetamide
CID 62052942
1-(3-chloro-4-methoxyphenyl)-2-methyl-3-methyliminoprop-1-en-1-amine
CID 153072118
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one
CID 116825445
3-chloro-4-(4-chloro-2-methoxyphenoxy)benzamide
CID 86084993
3-chloro-N'-hydroxy-4-propan-2-yloxybenzenecarboximidamide
CID 59556565
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911087
2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone
CID 62051250
2-chloro-1-methoxy-4-(1-phenylethenyl)benzene
CID 71342253
2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 82075902
N'-[amino-[1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)propyl]amino]ethanimidamide
CID 143906298

Frequently Asked Questions

What is the IUPAC name of N'-[amino(methyl)amino]-3-chloro-4-methoxybenzenecarboximidamide?
The IUPAC name of N'-[amino(methyl)amino]-3-chloro-4-methoxybenzenecarboximidamide (CID 143625648) is N'-[amino(methyl)amino]-3-chloro-4-methoxybenzenecarboximidamide.
What is the SMILES notation for N'-[amino(methyl)amino]-3-chloro-4-methoxybenzenecarboximidamide?
The canonical SMILES for N'-[amino(methyl)amino]-3-chloro-4-methoxybenzenecarboximidamide is COc1ccc(/C(N)=N/N(C)N)cc1Cl.
What is the InChIKey of N'-[amino(methyl)amino]-3-chloro-4-methoxybenzenecarboximidamide?
The InChIKey is BCJZJYFWHKNYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O/c1-14(12)13-9(11)6-3-4-8(15-2)7(10)5-6/h3-5H,12H2,1-2H3,(H2,11,13).
What are the key properties of N'-[amino(methyl)amino]-3-chloro-4-methoxybenzenecarboximidamide?
N'-[amino(methyl)amino]-3-chloro-4-methoxybenzenecarboximidamide has a molecular weight of 228.68 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(methyl)amino]-3-chloro-4-methoxybenzenecarboximidamide is sourced from PubChem (CID 143625648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).