tert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate

C18H27BrN2O2 — CID 117113452

IUPACtert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C2(CN)CCCCC2)ccc1Br
InChIInChI=1S/C18H27BrN2O2/c1-17(2,3)23-16(22)21-15-11-13(7-8-14(15)19)18(12-20)9-5-4-6-10-18/h7-8,11H,4-6,9-10,12,20H2,1-3H3,(H,21,22)
InChIKeyGOJOZGYJVUVKQF-UHFFFAOYSA-N
MW383.33 g/mol
LogP4.96
Rot. Bonds3

About tert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate

tert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate (PubChem CID 117113452) has the molecular formula C18H27BrN2O2 and a molecular weight of 383.33 g/mol. Its IUPAC name is tert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate
PubChem CID117113452
Molecular FormulaC18H27BrN2O2
Molecular Weight383.33 g/mol
Exact Mass382.13
IUPAC Nametert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C2(CN)CCCCC2)ccc1Br
InChIInChI=1S/C18H27BrN2O2/c1-17(2,3)23-16(22)21-15-11-13(7-8-14(15)19)18(12-20)9-5-4-6-10-18/h7-8,11H,4-6,9-10,12,20H2,1-3H3,(H,21,22)
InChIKeyGOJOZGYJVUVKQF-UHFFFAOYSA-N
XLogP4.96
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[5-[1-(aminomethyl)cyclobutyl]-2-methylphenyl]carbamate
CID 117113193
tert-butyl N-[4-[1-(aminomethyl)cyclopropyl]-2-methoxyphenyl]carbamate
CID 117472268
2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid
CID 117492320
tert-butyl N-[5-(1-aminocyclopentyl)-2-hydroxyphenyl]carbamate
CID 117472222
tert-butyl N-[5-(1-aminocyclopentyl)-2-methylphenyl]carbamate
CID 117112807
tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate
CID 117236636
tert-butyl N-[5-(1-aminocyclobutyl)-2-methylphenyl]carbamate
CID 117112937
1-(aminomethyl)-N-(2-bromo-5-methylphenyl)cyclopentane-1-carboxamide
CID 82757222
tert-butyl N-[2-chloro-5-(1-hydroxycyclopropyl)phenyl]carbamate
CID 117117411
2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117109057
tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 70298157
[1-(4-bromo-3-fluorophenyl)cyclopentyl]methanamine
CID 117432913

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate (CID 117113452) is tert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(C2(CN)CCCCC2)ccc1Br.
What is the InChIKey of tert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate?
The InChIKey is GOJOZGYJVUVKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O2/c1-17(2,3)23-16(22)21-15-11-13(7-8-14(15)19)18(12-20)9-5-4-6-10-18/h7-8,11H,4-6,9-10,12,20H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate?
tert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate has a molecular weight of 383.33 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[1-(aminomethyl)cyclohexyl]-2-bromophenyl]carbamate is sourced from PubChem (CID 117113452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).