tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate

C18H28N2O3 — CID 103720124

IUPACtert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(Nc2ccccc2CO)C1
InChIInChI=1S/C18H28N2O3/c1-18(2,3)23-17(22)20-15-9-6-8-14(11-15)19-16-10-5-4-7-13(16)12-21/h4-5,7,10,14-15,19,21H,6,8-9,11-12H2,1-3H3,(H,20,22)
InChIKeyVVSNKJBJNGQCFX-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate

tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate (PubChem CID 103720124) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate
PubChem CID103720124
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCC(Nc2ccccc2CO)C1
InChIInChI=1S/C18H28N2O3/c1-18(2,3)23-17(22)20-15-9-6-8-14(11-15)19-16-10-5-4-7-13(16)12-21/h4-5,7,10,14-15,19,21H,6,8-9,11-12H2,1-3H3,(H,20,22)
InChIKeyVVSNKJBJNGQCFX-UHFFFAOYSA-N
XLogP3.43
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(2-propan-2-ylanilino)cyclopentyl]carbamate
CID 103719611
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
tert-butyl N-[(1S,3S)-3-(2-methylpropanoylamino)cyclohexyl]carbamate
CID 99581442
tert-butyl N-[3-(4-ethylanilino)cyclohexyl]carbamate
CID 103720022
tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate
CID 103720068
tert-butyl N-[3-(4-acetamidoanilino)cyclohexyl]carbamate
CID 113247856
tert-butyl N-[3-(3-bromo-2-methylanilino)cyclopentyl]carbamate
CID 107629946
tert-butyl N-[[2-(cyclopropylamino)phenyl]methyl]carbamate
CID 107247266
tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate
CID 103720210
tert-butyl N-[4-(2-hydroxyanilino)cyclohexyl]carbamate
CID 90064993
tert-butyl N-[3-[(2-chloro-3-pyridinyl)amino]cyclobutyl]carbamate
CID 80559539

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate (CID 103720124) is tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCC(Nc2ccccc2CO)C1.
What is the InChIKey of tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate?
The InChIKey is VVSNKJBJNGQCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-18(2,3)23-17(22)20-15-9-6-8-14(11-15)19-16-10-5-4-7-13(16)12-21/h4-5,7,10,14-15,19,21H,6,8-9,11-12H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate?
tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate has a molecular weight of 320.43 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate is sourced from PubChem (CID 103720124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).