tert-butyl N-[3-[(2-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate

C18H36N2O3 — CID 107151492

IUPACtert-butyl N-[3-[(2-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)CC(O)CNC1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H36N2O3/c1-17(2,3)11-15(21)12-19-13-8-7-9-14(10-13)20-16(22)23-18(4,5)6/h13-15,19,21H,7-12H2,1-6H3,(H,20,22)
InChIKeyAHXQPFRXQBNFQD-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl N-[3-[(2-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate

tert-butyl N-[3-[(2-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate (PubChem CID 107151492) has the molecular formula C18H36N2O3 and a molecular weight of 328.50 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate
PubChem CID107151492
Molecular FormulaC18H36N2O3
Molecular Weight328.50 g/mol
Exact Mass328.27
IUPAC Nametert-butyl N-[3-[(2-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)CC(O)CNC1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H36N2O3/c1-17(2,3)11-15(21)12-19-13-8-7-9-14(10-13)20-16(22)23-18(4,5)6/h13-15,19,21H,7-12H2,1-6H3,(H,20,22)
InChIKeyAHXQPFRXQBNFQD-UHFFFAOYSA-N
XLogP3.21
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S,3R)-3-(ethylamino)cyclohexyl]carbamate
CID 72544342
tert-butyl N-[3-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclopentyl]carbamate
CID 106171027
tert-butyl N-[3-(2-ethylhexylamino)cyclohexyl]carbamate
CID 103720045
tert-butyl N-[(1S,3S)-3-(2-methylpropanoylamino)cyclohexyl]carbamate
CID 99581442
tert-butyl N-[3-[(3-amino-3-oxopropyl)amino]cyclohexyl]carbamate
CID 79458834
tert-butyl N-[3-[[2-(methylamino)-2-oxoethyl]amino]cyclohexyl]carbamate
CID 79459021
methyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoate
CID 79462183
1-[(3-aminocyclohexyl)amino]-4,4-dimethylpentan-2-ol
CID 107151355
tert-butyl N-[3-(2-pyrrolidin-1-ylpropylamino)cyclopentyl]carbamate
CID 103816674
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260
tert-butyl N-[3-(2-cyanoethylamino)cyclohexyl]carbamate
CID 79458920

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate (CID 107151492) is tert-butyl N-[3-[(2-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate is CC(C)(C)CC(O)CNC1CCCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-[(2-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate?
The InChIKey is AHXQPFRXQBNFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O3/c1-17(2,3)11-15(21)12-19-13-8-7-9-14(10-13)20-16(22)23-18(4,5)6/h13-15,19,21H,7-12H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl N-[3-[(2-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate?
tert-butyl N-[3-[(2-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate has a molecular weight of 328.50 g/mol, XLogP of 3.21, 5 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-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 107151492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).