3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide

C14H22BrN3O — CID 54996722

IUPAC3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1ccc(OC)c(Br)c1)C(C)C
InChIInChI=1S/C14H22BrN3O/c1-10(2)18(7-6-14(16)17)9-11-4-5-13(19-3)12(15)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H3,16,17)
InChIKeyDUCOWUOHKBHUID-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.99
Rot. Bonds7

About 3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide

3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide (PubChem CID 54996722) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide
PubChem CID54996722
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1ccc(OC)c(Br)c1)C(C)C
InChIInChI=1S/C14H22BrN3O/c1-10(2)18(7-6-14(16)17)9-11-4-5-13(19-3)12(15)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H3,16,17)
InChIKeyDUCOWUOHKBHUID-UHFFFAOYSA-N
XLogP2.99
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 60696343
3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide
CID 54996572
N-benzyl-N-[(3-bromo-4-methoxyphenyl)methyl]propan-2-amine
CID 60688895
3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide
CID 106264204
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-methoxyethyl)butan-2-amine
CID 54942276
2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 54995973
3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]propanimidamide
CID 54993080
2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 65339643
3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
CID 83926107
4-amino-1-(3-bromo-4-methoxyphenyl)-3-methylpentan-2-one
CID 116612395
3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60840517
2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
CID 106790768

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide (CID 54996722) is 3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide is [H]/N=C(\N)CCN(Cc1ccc(OC)c(Br)c1)C(C)C.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide?
The InChIKey is DUCOWUOHKBHUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-10(2)18(7-6-14(16)17)9-11-4-5-13(19-3)12(15)8-11/h4-5,8,10H,6-7,9H2,1-3H3,(H3,16,17).
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide?
3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide has a molecular weight of 328.25 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide is sourced from PubChem (CID 54996722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).