tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate

C17H27N3O2 — CID 134843665

IUPACtert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1Nc1ccccc1N
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-15-11-7-6-10-14(15)19-13-9-5-4-8-12(13)18/h4-5,8-9,14-15,19H,6-7,10-11,18H2,1-3H3,(H,20,21)/t14-,15-/m1/s1
InChIKeyNHJCKFFJQSKRPF-HUUCEWRRSA-N
MW305.42 g/mol
LogP3.52
Rot. Bonds3

About tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate

tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate (PubChem CID 134843665) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate
PubChem CID134843665
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1Nc1ccccc1N
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-15-11-7-6-10-14(15)19-13-9-5-4-8-12(13)18/h4-5,8-9,14-15,19H,6-7,10-11,18H2,1-3H3,(H,20,21)/t14-,15-/m1/s1
InChIKeyNHJCKFFJQSKRPF-HUUCEWRRSA-N
XLogP3.52
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 22986749
tert-butyl N-[(2S)-2-(methylamino)cyclohexyl]carbamate
CID 163904666
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(1R,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]carbamate
CID 68899041
tert-butyl N-[(2R)-2-(1,3-dioxoisoindol-2-yl)cyclohexyl]carbamate
CID 163830103
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate
CID 118209044
tert-butyl N-[[2-(2-fluoroanilino)cyclohexyl]methyl]carbamate
CID 103695367
benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate
CID 146034151
tert-butyl N-[(1S,2R)-2-(propan-2-ylamino)cyclohexyl]carbamate
CID 96555526
tert-butyl N-[(1S,2R)-2-[(5-methyl-1H-pyrazol-3-yl)amino]cyclohexyl]carbamate
CID 175178885
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate (CID 134843665) is tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1Nc1ccccc1N.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate?
The InChIKey is NHJCKFFJQSKRPF-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-15-11-7-6-10-14(15)19-13-9-5-4-8-12(13)18/h4-5,8-9,14-15,19H,6-7,10-11,18H2,1-3H3,(H,20,21)/t14-,15-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate?
tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate has a molecular weight of 305.42 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-(2-aminoanilino)cyclohexyl]carbamate is sourced from PubChem (CID 134843665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).