tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate

C17H27N3O2 — CID 104933433

IUPACtert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-10-4-9-19(11-12-20)13-14-5-7-15(18)8-6-14/h5-8H,4,9-13,18H2,1-3H3
InChIKeyDHXVAWAKELXEBF-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.71
Rot. Bonds2

About tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate (PubChem CID 104933433) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
PubChem CID104933433
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-10-4-9-19(11-12-20)13-14-5-7-15(18)8-6-14/h5-8H,4,9-13,18H2,1-3H3
InChIKeyDHXVAWAKELXEBF-UHFFFAOYSA-N
XLogP2.71
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512
tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 57292609
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933513
2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate
CID 68835926
tritert-butyl 11-[[3-methoxycarbonyl-4-[[4,8,11-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 155617500
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
CID 37278789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate (CID 104933433) is tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(Cc2ccc(N)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate?
The InChIKey is DHXVAWAKELXEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-10-4-9-19(11-12-20)13-14-5-7-15(18)8-6-14/h5-8H,4,9-13,18H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 104933433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).