4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline

C19H37N7 — CID 139968432

IUPAC4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline
SMILESNc1ccc(CC2CNCCNCCNCCNCCNCCN2)cc1
InChIInChI=1S/C19H37N7/c20-18-3-1-17(2-4-18)15-19-16-25-12-11-23-8-7-21-5-6-22-9-10-24-13-14-26-19/h1-4,19,21-26H,5-16,20H2
InChIKeyHUPQGBYNGNNFMN-UHFFFAOYSA-N
MW363.55 g/mol
LogP-1.27
Rot. Bonds2

About 4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline

4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline (PubChem CID 139968432) has the molecular formula C19H37N7 and a molecular weight of 363.55 g/mol. Its IUPAC name is 4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline
PubChem CID139968432
Molecular FormulaC19H37N7
Molecular Weight363.55 g/mol
Exact Mass363.31
IUPAC Name4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline
SMILESNc1ccc(CC2CNCCNCCNCCNCCNCCN2)cc1
InChIInChI=1S/C19H37N7/c20-18-3-1-17(2-4-18)15-19-16-25-12-11-23-8-7-21-5-6-22-9-10-24-13-14-26-19/h1-4,19,21-26H,5-16,20H2
InChIKeyHUPQGBYNGNNFMN-UHFFFAOYSA-N
XLogP-1.27
TPSA98.20 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 5-1.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

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CID 69489620
4-[[(2R)-piperazin-2-yl]methyl]benzenesulfonamide
CID 68665120
2-benzyl-1,4,7,10,13-pentazacyclopentadecane;dichloromanganese
CID 59891255
2-[[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 140514504
N-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide
CID 163157527
2-[(4-propan-2-ylsulfanylphenyl)methyl]piperazine
CID 116825316
(2S)-2-benzyl-1,4-diazocane
CID 101486734
(2S)-2-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane
CID 15386758
2-methyl-5-(piperazin-2-ylmethyl)phenol
CID 22342761
[4-[[(2R)-piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
CID 87722775
acetic acid;(2S)-2-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 173102322

Frequently Asked Questions

What is the IUPAC name of 4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline?
The IUPAC name of 4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline (CID 139968432) is 4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline.
What is the SMILES notation for 4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline?
The canonical SMILES for 4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline is Nc1ccc(CC2CNCCNCCNCCNCCNCCN2)cc1.
What is the InChIKey of 4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline?
The InChIKey is HUPQGBYNGNNFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7/c20-18-3-1-17(2-4-18)15-19-16-25-12-11-23-8-7-21-5-6-22-9-10-24-13-14-26-19/h1-4,19,21-26H,5-16,20H2.
What are the key properties of 4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline?
4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline has a molecular weight of 363.55 g/mol, XLogP of -1.27, 2 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline is sourced from PubChem (CID 139968432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).