4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline

C17H31N5 — CID 11174238

IUPAC4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
SMILESNc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C17H31N5/c18-17-5-3-16(4-6-17)15-22-13-2-9-20-11-10-19-7-1-8-21-12-14-22/h3-6,19-21H,1-2,7-15,18H2
InChIKeyJFBWAJQPODZMRK-UHFFFAOYSA-N
MW305.47 g/mol
LogP0.63
Rot. Bonds2

About 4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline

4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline (PubChem CID 11174238) has the molecular formula C17H31N5 and a molecular weight of 305.47 g/mol. Its IUPAC name is 4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline.

Molecular Properties

Compound Name4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
PubChem CID11174238
Molecular FormulaC17H31N5
Molecular Weight305.47 g/mol
Exact Mass305.26
IUPAC Name4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
SMILESNc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C17H31N5/c18-17-5-3-16(4-6-17)15-22-13-2-9-20-11-10-19-7-1-8-21-12-14-22/h3-6,19-21H,1-2,7-15,18H2
InChIKeyJFBWAJQPODZMRK-UHFFFAOYSA-N
XLogP0.63
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline?
The IUPAC name of 4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline (CID 11174238) is 4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline.
What is the SMILES notation for 4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline?
The canonical SMILES for 4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline is Nc1ccc(CN2CCCNCCNCCCNCC2)cc1.
What is the InChIKey of 4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline?
The InChIKey is JFBWAJQPODZMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5/c18-17-5-3-16(4-6-17)15-22-13-2-9-20-11-10-19-7-1-8-21-12-14-22/h3-6,19-21H,1-2,7-15,18H2.
What are the key properties of 4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline?
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline has a molecular weight of 305.47 g/mol, XLogP of 0.63, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline is sourced from PubChem (CID 11174238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).