tert-butyl 4-(aminomethyl)-4-(diethylamino)azepane-1-carboxylate

C16H33N3O2 — CID 84816192

IUPACtert-butyl 4-(aminomethyl)-4-(diethylamino)azepane-1-carboxylate
SMILESCCN(CC)C1(CN)CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H33N3O2/c1-6-19(7-2)16(13-17)9-8-11-18(12-10-16)14(20)21-15(3,4)5/h6-13,17H2,1-5H3
InChIKeyKCTIFLFLBZJBOX-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.45
Rot. Bonds4

About tert-butyl 4-(aminomethyl)-4-(diethylamino)azepane-1-carboxylate

tert-butyl 4-(aminomethyl)-4-(diethylamino)azepane-1-carboxylate (PubChem CID 84816192) has the molecular formula C16H33N3O2 and a molecular weight of 299.46 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)-4-(diethylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)-4-(diethylamino)azepane-1-carboxylate
PubChem CID84816192
Molecular FormulaC16H33N3O2
Molecular Weight299.46 g/mol
Exact Mass299.26
IUPAC Nametert-butyl 4-(aminomethyl)-4-(diethylamino)azepane-1-carboxylate
SMILESCCN(CC)C1(CN)CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H33N3O2/c1-6-19(7-2)16(13-17)9-8-11-18(12-10-16)14(20)21-15(3,4)5/h6-13,17H2,1-5H3
InChIKeyKCTIFLFLBZJBOX-UHFFFAOYSA-N
XLogP2.45
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(diethylamino)-3-ethylpiperidine-1-carboxylate
CID 165471269
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
CID 56698914
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride
CID 146082065
4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid
CID 44607608
tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82664676
tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 98123514
tert-butyl 3-(2-aminoethyl)-3-(fluoromethyl)piperidine-1-carboxylate
CID 115048625
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)-4-(diethylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(aminomethyl)-4-(diethylamino)azepane-1-carboxylate (CID 84816192) is tert-butyl 4-(aminomethyl)-4-(diethylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(aminomethyl)-4-(diethylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(aminomethyl)-4-(diethylamino)azepane-1-carboxylate is CCN(CC)C1(CN)CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(aminomethyl)-4-(diethylamino)azepane-1-carboxylate?
The InChIKey is KCTIFLFLBZJBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2/c1-6-19(7-2)16(13-17)9-8-11-18(12-10-16)14(20)21-15(3,4)5/h6-13,17H2,1-5H3.
What are the key properties of tert-butyl 4-(aminomethyl)-4-(diethylamino)azepane-1-carboxylate?
tert-butyl 4-(aminomethyl)-4-(diethylamino)azepane-1-carboxylate has a molecular weight of 299.46 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)-4-(diethylamino)azepane-1-carboxylate is sourced from PubChem (CID 84816192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).