trans-(1R,3R)-N-(diaminomethylidene)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide

C13H17N3O — CID 11110736

IUPACtrans-(1R,3R)-N-(diaminomethylidene)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1ccccc1
InChIInChI=1S/C13H17N3O/c1-13(2)9(8-6-4-3-5-7-8)10(13)11(17)16-12(14)15/h3-7,9-10H,1-2H3,(H4,14,15,16,17)/t9-,10+/m1/s1
InChIKeyIFAKNPAXQPARQK-ZJUUUORDSA-N
MW231.30 g/mol
LogP1.23
Rot. Bonds2

About trans-(1R,3R)-N-(diaminomethylidene)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide

trans-(1R,3R)-N-(diaminomethylidene)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide (PubChem CID 11110736) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is trans-(1R,3R)-N-(diaminomethylidene)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-(diaminomethylidene)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide
PubChem CID11110736
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Nametrans-(1R,3R)-N-(diaminomethylidene)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1ccccc1
InChIInChI=1S/C13H17N3O/c1-13(2)9(8-6-4-3-5-7-8)10(13)11(17)16-12(14)15/h3-7,9-10H,1-2H3,(H4,14,15,16,17)/t9-,10+/m1/s1
InChIKeyIFAKNPAXQPARQK-ZJUUUORDSA-N
XLogP1.23
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-(diaminomethylidene)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-(diaminomethylidene)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide (CID 11110736) is trans-(1R,3R)-N-(diaminomethylidene)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-(diaminomethylidene)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-(diaminomethylidene)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide is CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,3R)-N-(diaminomethylidene)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide?
The InChIKey is IFAKNPAXQPARQK-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H17N3O/c1-13(2)9(8-6-4-3-5-7-8)10(13)11(17)16-12(14)15/h3-7,9-10H,1-2H3,(H4,14,15,16,17)/t9-,10+/m1/s1.
What are the key properties of trans-(1R,3R)-N-(diaminomethylidene)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide?
trans-(1R,3R)-N-(diaminomethylidene)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide has a molecular weight of 231.30 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-(diaminomethylidene)-2,2-dimethyl-3-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 11110736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).