4-(1,4-diazepan-1-ylmethyl)aniline

C12H19N3 — CID 82162727

IUPAC4-(1,4-diazepan-1-ylmethyl)aniline
SMILESNc1ccc(CN2CCCNCC2)cc1
InChIInChI=1S/C12H19N3/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10,13H2
InChIKeyMGVJHNZWZYPIGA-UHFFFAOYSA-N
MW205.31 g/mol
LogP1.06
Rot. Bonds2

About 4-(1,4-diazepan-1-ylmethyl)aniline

4-(1,4-diazepan-1-ylmethyl)aniline (PubChem CID 82162727) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-ylmethyl)aniline.

Molecular Properties

Compound Name4-(1,4-diazepan-1-ylmethyl)aniline
PubChem CID82162727
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name4-(1,4-diazepan-1-ylmethyl)aniline
SMILESNc1ccc(CN2CCCNCC2)cc1
InChIInChI=1S/C12H19N3/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10,13H2
InChIKeyMGVJHNZWZYPIGA-UHFFFAOYSA-N
XLogP1.06
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline
CID 11375545
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
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
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
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
4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one
CID 65361416
1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906325

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-ylmethyl)aniline?
The IUPAC name of 4-(1,4-diazepan-1-ylmethyl)aniline (CID 82162727) is 4-(1,4-diazepan-1-ylmethyl)aniline.
What is the SMILES notation for 4-(1,4-diazepan-1-ylmethyl)aniline?
The canonical SMILES for 4-(1,4-diazepan-1-ylmethyl)aniline is Nc1ccc(CN2CCCNCC2)cc1.
What is the InChIKey of 4-(1,4-diazepan-1-ylmethyl)aniline?
The InChIKey is MGVJHNZWZYPIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10,13H2.
What are the key properties of 4-(1,4-diazepan-1-ylmethyl)aniline?
4-(1,4-diazepan-1-ylmethyl)aniline has a molecular weight of 205.31 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-ylmethyl)aniline is sourced from PubChem (CID 82162727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).