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

C13H20ClN3 — CID 54996572

IUPAC3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C13H20ClN3/c1-10(2)17(8-7-13(15)16)9-11-3-5-12(14)6-4-11/h3-6,10H,7-9H2,1-2H3,(H3,15,16)
InChIKeyDGCZNRKJOUGBBC-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.88
Rot. Bonds6

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

3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide (PubChem CID 54996572) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide
PubChem CID54996572
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C13H20ClN3/c1-10(2)17(8-7-13(15)16)9-11-3-5-12(14)6-4-11/h3-6,10H,7-9H2,1-2H3,(H3,15,16)
InChIKeyDGCZNRKJOUGBBC-UHFFFAOYSA-N
XLogP2.88
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide
CID 54996527
3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide
CID 54996722
3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide
CID 106264204
3-[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]propanimidamide
CID 102881400
N-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylbutan-1-amine
CID 156849386
3-[(2,5-dichlorophenyl)methyl-methylamino]propanimidamide
CID 65317630
1-carbamimidoyl-1-[(4-chlorophenyl)methyl]guanidine
CID 24839284
3-[(4-ethylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76929898
3-[3-phenoxypropyl(propan-2-yl)amino]propanimidamide
CID 62937826
1-[1-(4-chlorophenyl)propan-2-yl]-1-methylguanidine
CID 139746204
4-[(4-fluorophenyl)methyl-methylamino]butanimidamide
CID 61413635
3-[cyclobutylmethyl(propan-2-yl)amino]propanimidamide
CID 65457368

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide (CID 54996572) is 3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide is [H]/N=C(\N)CCN(Cc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide?
The InChIKey is DGCZNRKJOUGBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-10(2)17(8-7-13(15)16)9-11-3-5-12(14)6-4-11/h3-6,10H,7-9H2,1-2H3,(H3,15,16).
What are the key properties of 3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide?
3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide has a molecular weight of 253.78 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-propan-2-ylamino]propanimidamide is sourced from PubChem (CID 54996572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).