benzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate

C16H17N3O2 — CID 11121820

IUPACbenzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate
SMILESNCc1ccc(/C(N)=N/C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H17N3O2/c17-10-12-6-8-14(9-7-12)15(18)19-16(20)21-11-13-4-2-1-3-5-13/h1-9H,10-11,17H2,(H2,18,19,20)
InChIKeyRELQNVJWEQKPEA-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.19
Rot. Bonds4

About benzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate

benzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate (PubChem CID 11121820) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is benzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate
PubChem CID11121820
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Namebenzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate
SMILESNCc1ccc(/C(N)=N/C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H17N3O2/c17-10-12-6-8-14(9-7-12)15(18)19-16(20)21-11-13-4-2-1-3-5-13/h1-9H,10-11,17H2,(H2,18,19,20)
InChIKeyRELQNVJWEQKPEA-UHFFFAOYSA-N
XLogP2.19
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of benzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate?
The IUPAC name of benzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate (CID 11121820) is benzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate.
What is the SMILES notation for benzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate?
The canonical SMILES for benzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate is NCc1ccc(/C(N)=N/C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate?
The InChIKey is RELQNVJWEQKPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-10-12-6-8-14(9-7-12)15(18)19-16(20)21-11-13-4-2-1-3-5-13/h1-9H,10-11,17H2,(H2,18,19,20).
What are the key properties of benzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate?
benzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate has a molecular weight of 283.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate is sourced from PubChem (CID 11121820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).