2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide

C25H45Br5N6 — CID 46180178

IUPAC2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide
SMILESBr.Br.Br.Br.Br.Nc1ccccc1CNCc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C25H40N6.5BrH/c26-25-6-2-1-5-24(25)20-30-19-22-7-9-23(10-8-22)21-31-17-4-13-28-15-14-27-11-3-12-29-16-18-31;;;;;/h1-2,5-10,27-30H,3-4,11-21,26H2;5*1H
InChIKeyXIIQOHLAACLOQG-UHFFFAOYSA-N
MW829.20 g/mol
LogP4.81
Rot. Bonds6

About 2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide

2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide (PubChem CID 46180178) has the molecular formula C25H45Br5N6 and a molecular weight of 829.20 g/mol. Its IUPAC name is 2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide.

Molecular Properties

Compound Name2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide
PubChem CID46180178
Molecular FormulaC25H45Br5N6
Molecular Weight829.20 g/mol
Exact Mass823.96
IUPAC Name2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide
SMILESBr.Br.Br.Br.Br.Nc1ccccc1CNCc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIInChI=1S/C25H40N6.5BrH/c26-25-6-2-1-5-24(25)20-30-19-22-7-9-23(10-8-22)21-31-17-4-13-28-15-14-27-11-3-12-29-16-18-31;;;;;/h1-2,5-10,27-30H,3-4,11-21,26H2;5*1H
InChIKeyXIIQOHLAACLOQG-UHFFFAOYSA-N
XLogP4.81
TPSA77.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500829.20
LogP ≤ 54.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide
CID 70834106
4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline
CID 11375545
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
CID 71676639
N-benzyl-2-(1,4-diazepan-1-yl)ethanamine
CID 62833127
5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane
CID 158835050
N-benzyl-1-phenylmethanamine;1-benzylpiperidine
CID 123620397

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide?
The IUPAC name of 2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide (CID 46180178) is 2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide.
What is the SMILES notation for 2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide?
The canonical SMILES for 2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide is Br.Br.Br.Br.Br.Nc1ccccc1CNCc1ccc(CN2CCCNCCNCCCNCC2)cc1.
What is the InChIKey of 2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide?
The InChIKey is XIIQOHLAACLOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6.5BrH/c26-25-6-2-1-5-24(25)20-30-19-22-7-9-23(10-8-22)21-31-17-4-13-28-15-14-27-11-3-12-29-16-18-31;;;;;/h1-2,5-10,27-30H,3-4,11-21,26H2;5*1H.
What are the key properties of 2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide?
2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide has a molecular weight of 829.20 g/mol, XLogP of 4.81, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide is sourced from PubChem (CID 46180178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).