3-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]propyl carbamate

C14H17ClN6O2 — CID 87260160

IUPAC3-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]propyl carbamate
SMILESNC(=O)OCCCNc1nc(Cl)nc(NCc2ccccc2)n1
InChIInChI=1S/C14H17ClN6O2/c15-11-19-13(17-7-4-8-23-12(16)22)21-14(20-11)18-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,16,22)(H2,17,18,19,20,21)
InChIKeyKIFJBKVKERWBHS-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.03
Rot. Bonds8

About 3-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]propyl carbamate

3-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]propyl carbamate (PubChem CID 87260160) has the molecular formula C14H17ClN6O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is 3-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]propyl carbamate.

Molecular Properties

Compound Name3-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]propyl carbamate
PubChem CID87260160
Molecular FormulaC14H17ClN6O2
Molecular Weight336.78 g/mol
Exact Mass336.11
IUPAC Name3-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]propyl carbamate
SMILESNC(=O)OCCCNc1nc(Cl)nc(NCc2ccccc2)n1
InChIInChI=1S/C14H17ClN6O2/c15-11-19-13(17-7-4-8-23-12(16)22)21-14(20-11)18-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,16,22)(H2,17,18,19,20,21)
InChIKeyKIFJBKVKERWBHS-UHFFFAOYSA-N
XLogP2.03
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]propyl carbamate?
The IUPAC name of 3-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]propyl carbamate (CID 87260160) is 3-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]propyl carbamate.
What is the SMILES notation for 3-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]propyl carbamate?
The canonical SMILES for 3-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]propyl carbamate is NC(=O)OCCCNc1nc(Cl)nc(NCc2ccccc2)n1.
What is the InChIKey of 3-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]propyl carbamate?
The InChIKey is KIFJBKVKERWBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O2/c15-11-19-13(17-7-4-8-23-12(16)22)21-14(20-11)18-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,16,22)(H2,17,18,19,20,21).
What are the key properties of 3-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]propyl carbamate?
3-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]propyl carbamate has a molecular weight of 336.78 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzylamino)-6-chloro-1,3,5-triazin-2-yl]amino]propyl carbamate is sourced from PubChem (CID 87260160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).