N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine

C27H38N6 — CID 3010304

IUPACN-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine
SMILESc1cnc2c(NCc3ccc(CN4CCCNCCNCCCNCC4)cc3)cccc2c1
InChIInChI=1S/C27H38N6/c1-5-25-6-2-15-31-27(25)26(7-1)32-21-23-8-10-24(11-9-23)22-33-19-4-14-29-17-16-28-12-3-13-30-18-20-33/h1-2,5-11,15,28-30,32H,3-4,12-14,16-22H2
InChIKeyFTOCCXLYPCKYPN-UHFFFAOYSA-N
MW446.64 g/mol
LogP3.21
Rot. Bonds5

About N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine

N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine (PubChem CID 3010304) has the molecular formula C27H38N6 and a molecular weight of 446.64 g/mol. Its IUPAC name is N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine.

Molecular Properties

Compound NameN-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine
PubChem CID3010304
Molecular FormulaC27H38N6
Molecular Weight446.64 g/mol
Exact Mass446.32
IUPAC NameN-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine
SMILESc1cnc2c(NCc3ccc(CN4CCCNCCNCCCNCC4)cc3)cccc2c1
InChIInChI=1S/C27H38N6/c1-5-25-6-2-15-31-27(25)26(7-1)32-21-23-8-10-24(11-9-23)22-33-19-4-14-29-17-16-28-12-3-13-30-18-20-33/h1-2,5-11,15,28-30,32H,3-4,12-14,16-22H2
InChIKeyFTOCCXLYPCKYPN-UHFFFAOYSA-N
XLogP3.21
TPSA64.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine with MolForge

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Related Compounds

1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
CID 71676639
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
N-(1H-pyrrol-3-ylmethyl)quinolin-8-amine
CID 66408480
8-(piperazin-1-ylmethyl)quinoline;dihydrochloride
CID 82025621
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
1-[(2-chloro-3-pyridinyl)methyl]-1,4-diazepane
CID 62471077
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide
CID 46180178
6-(piperazin-1-ylmethyl)quinoline;dihydrochloride
CID 82025620
N-[(4-heptylphenyl)methyl]quinolin-8-amine
CID 71429498

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine?
The IUPAC name of N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine (CID 3010304) is N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine.
What is the SMILES notation for N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine?
The canonical SMILES for N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine is c1cnc2c(NCc3ccc(CN4CCCNCCNCCCNCC4)cc3)cccc2c1.
What is the InChIKey of N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine?
The InChIKey is FTOCCXLYPCKYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6/c1-5-25-6-2-15-31-27(25)26(7-1)32-21-23-8-10-24(11-9-23)22-33-19-4-14-29-17-16-28-12-3-13-30-18-20-33/h1-2,5-11,15,28-30,32H,3-4,12-14,16-22H2.
What are the key properties of N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine?
N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine has a molecular weight of 446.64 g/mol, XLogP of 3.21, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]quinolin-8-amine is sourced from PubChem (CID 3010304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).