benzyl (NE)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride

C16H18ClN3O2 — CID 22556016

IUPACbenzyl (NE)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride
SMILESCl.NCc1ccc(/C(N)=N\C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H17N3O2.ClH/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);1H
InChIKeyDSPVJUXCNSZCRD-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.61
Rot. Bonds4

About benzyl (NE)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride

benzyl (NE)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride (PubChem CID 22556016) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is benzyl (NE)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl (NE)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride
PubChem CID22556016
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Namebenzyl (NE)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride
SMILESCl.NCc1ccc(/C(N)=N\C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H17N3O2.ClH/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);1H
InChIKeyDSPVJUXCNSZCRD-UHFFFAOYSA-N
XLogP2.61
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.61
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 (NE)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride?
The IUPAC name of benzyl (NE)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride (CID 22556016) is benzyl (NE)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride.
What is the SMILES notation for benzyl (NE)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride?
The canonical SMILES for benzyl (NE)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride is Cl.NCc1ccc(/C(N)=N\C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (NE)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride?
The InChIKey is DSPVJUXCNSZCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2.ClH/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);1H.
What are the key properties of benzyl (NE)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride?
benzyl (NE)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride has a molecular weight of 319.79 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride is sourced from PubChem (CID 22556016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).