4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline

C27H53N9 — CID 11375545

IUPAC4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline
SMILESNc1ccc(CN2CCCNCCNCC(C3CNCCNCCCNCCNC3)CNCC2)cc1
InChIInChI=1S/C27H53N9/c28-27-5-3-24(4-6-27)23-36-17-2-9-31-12-15-34-21-26(22-35-16-18-36)25-19-32-13-10-29-7-1-8-30-11-14-33-20-25/h3-6,25-26,29-35H,1-2,7-23,28H2
InChIKeyAUCFHFVBRCOICX-UHFFFAOYSA-N
MW503.78 g/mol
LogP-0.76
Rot. Bonds3

About 4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline

4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline (PubChem CID 11375545) has the molecular formula C27H53N9 and a molecular weight of 503.78 g/mol. Its IUPAC name is 4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline
PubChem CID11375545
Molecular FormulaC27H53N9
Molecular Weight503.78 g/mol
Exact Mass503.44
IUPAC Name4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline
SMILESNc1ccc(CN2CCCNCCNCC(C3CNCCNCCCNCCNC3)CNCC2)cc1
InChIInChI=1S/C27H53N9/c28-27-5-3-24(4-6-27)23-36-17-2-9-31-12-15-34-21-26(22-35-16-18-36)25-19-32-13-10-29-7-1-8-30-11-14-33-20-25/h3-6,25-26,29-35H,1-2,7-23,28H2
InChIKeyAUCFHFVBRCOICX-UHFFFAOYSA-N
XLogP-0.76
TPSA113.47 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.78
LogP ≤ 5-0.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane
CID 11296475
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
CID 71676639
7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
CID 57281741
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
1-[(4-propylphenyl)methyl]-1,4-diazepane
CID 82128938

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline?
The IUPAC name of 4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline (CID 11375545) is 4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline?
The canonical SMILES for 4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline is Nc1ccc(CN2CCCNCCNCC(C3CNCCNCCCNCCNC3)CNCC2)cc1.
What is the InChIKey of 4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline?
The InChIKey is AUCFHFVBRCOICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N9/c28-27-5-3-24(4-6-27)23-36-17-2-9-31-12-15-34-21-26(22-35-16-18-36)25-19-32-13-10-29-7-1-8-30-11-14-33-20-25/h3-6,25-26,29-35H,1-2,7-23,28H2.
What are the key properties of 4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline?
4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline has a molecular weight of 503.78 g/mol, XLogP of -0.76, 3 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline is sourced from PubChem (CID 11375545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).