4-(azacyclododec-1-ylmethyl)aniline

C18H30N2 — CID 70405299

IUPAC4-(azacyclododec-1-ylmethyl)aniline
SMILESNc1ccc(CN2CCCCCCCCCCC2)cc1
InChIInChI=1S/C18H30N2/c19-18-12-10-17(11-13-18)16-20-14-8-6-4-2-1-3-5-7-9-15-20/h10-13H,1-9,14-16,19H2
InChIKeyORKOVWLCNVJICM-UHFFFAOYSA-N
MW274.45 g/mol
LogP4.60
Rot. Bonds2

About 4-(azacyclododec-1-ylmethyl)aniline

4-(azacyclododec-1-ylmethyl)aniline (PubChem CID 70405299) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 4-(azacyclododec-1-ylmethyl)aniline.

Molecular Properties

Compound Name4-(azacyclododec-1-ylmethyl)aniline
PubChem CID70405299
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC Name4-(azacyclododec-1-ylmethyl)aniline
SMILESNc1ccc(CN2CCCCCCCCCCC2)cc1
InChIInChI=1S/C18H30N2/c19-18-12-10-17(11-13-18)16-20-14-8-6-4-2-1-3-5-7-9-15-20/h10-13H,1-9,14-16,19H2
InChIKeyORKOVWLCNVJICM-UHFFFAOYSA-N
XLogP4.60
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(azacyclododec-1-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(morpholin-4-ylmethyl)aniline;4-(piperidin-1-ylmethyl)aniline
CID 159454325
4-(1,4-oxazepan-4-ylmethyl)aniline
CID 62988786
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
1-[(4-methylphenyl)methyl]azepane
CID 3951815
4-(piperidin-1-ylmethyl)benzenethiol
CID 46785612
4-[(4-fluoropiperidin-1-yl)methyl]aniline
CID 68980822
[4-(piperidin-1-ylmethyl)phenyl]methylhydrazine
CID 53275153
1-benzylazepane
CID 10954328
sodium [4-(piperidin-1-ylmethyl)phenyl]methanolate
CID 86608799
ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243
1-[[4-(bromomethyl)phenyl]methyl]piperidine;hydrobromide
CID 163358516

Frequently Asked Questions

What is the IUPAC name of 4-(azacyclododec-1-ylmethyl)aniline?
The IUPAC name of 4-(azacyclododec-1-ylmethyl)aniline (CID 70405299) is 4-(azacyclododec-1-ylmethyl)aniline.
What is the SMILES notation for 4-(azacyclododec-1-ylmethyl)aniline?
The canonical SMILES for 4-(azacyclododec-1-ylmethyl)aniline is Nc1ccc(CN2CCCCCCCCCCC2)cc1.
What is the InChIKey of 4-(azacyclododec-1-ylmethyl)aniline?
The InChIKey is ORKOVWLCNVJICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c19-18-12-10-17(11-13-18)16-20-14-8-6-4-2-1-3-5-7-9-15-20/h10-13H,1-9,14-16,19H2.
What are the key properties of 4-(azacyclododec-1-ylmethyl)aniline?
4-(azacyclododec-1-ylmethyl)aniline has a molecular weight of 274.45 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azacyclododec-1-ylmethyl)aniline is sourced from PubChem (CID 70405299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).