tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate

C18H29N3O2 — CID 104933513

IUPACtert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2ccccc2CN)CC1
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-10-6-9-20(11-12-21)14-16-8-5-4-7-15(16)13-19/h4-5,7-8H,6,9-14,19H2,1-3H3
InChIKeyNHRRJYZOIMNMAD-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.59
Rot. Bonds3

About tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate (PubChem CID 104933513) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
PubChem CID104933513
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nametert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2ccccc2CN)CC1
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-10-6-9-20(11-12-21)14-16-8-5-4-7-15(16)13-19/h4-5,7-8H,6,9-14,19H2,1-3H3
InChIKeyNHRRJYZOIMNMAD-UHFFFAOYSA-N
XLogP2.59
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
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-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 138471901
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate (CID 104933513) is tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(Cc2ccccc2CN)CC1.
What is the InChIKey of tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate?
The InChIKey is NHRRJYZOIMNMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)21-10-6-9-20(11-12-21)14-16-8-5-4-7-15(16)13-19/h4-5,7-8H,6,9-14,19H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 104933513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).