[3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate

C15H23N3O3 — CID 175450962

IUPAC[3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccc(NC[C@@H]2CCO2)c(N)c1
InChIInChI=1S/C15H23N3O3/c1-15(2,3)18-14(19)21-10-4-5-13(12(16)8-10)17-9-11-6-7-20-11/h4-5,8,11,17H,6-7,9,16H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyNMIOBYWLZWOVKB-NSHDSACASA-N
MW293.37 g/mol
LogP2.36
Rot. Bonds4

About [3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate

[3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate (PubChem CID 175450962) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is [3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate
PubChem CID175450962
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name[3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccc(NC[C@@H]2CCO2)c(N)c1
InChIInChI=1S/C15H23N3O3/c1-15(2,3)18-14(19)21-10-4-5-13(12(16)8-10)17-9-11-6-7-20-11/h4-5,8,11,17H,6-7,9,16H2,1-3H3,(H,18,19)/t11-/m0/s1
InChIKeyNMIOBYWLZWOVKB-NSHDSACASA-N
XLogP2.36
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[3-nitro-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate
CID 175451018
(3-amino-4-methylphenyl) N-tert-butylcarbamate
CID 68878688
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
[4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate
CID 175525593
4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 167003262
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 155090490
[3-amino-4-[(1-methylpiperidin-2-yl)methylamino]phenyl] N-methylcarbamate
CID 91003897
2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 175517445
3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide
CID 133164866
[3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 133164871
[3-amino-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 100623135

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate?
The IUPAC name of [3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate (CID 175450962) is [3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate?
The canonical SMILES for [3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1ccc(NC[C@@H]2CCO2)c(N)c1.
What is the InChIKey of [3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate?
The InChIKey is NMIOBYWLZWOVKB-NSHDSACASA-N. The full InChI is InChI=1S/C15H23N3O3/c1-15(2,3)18-14(19)21-10-4-5-13(12(16)8-10)17-9-11-6-7-20-11/h4-5,8,11,17H,6-7,9,16H2,1-3H3,(H,18,19)/t11-/m0/s1.
What are the key properties of [3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate?
[3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate has a molecular weight of 293.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 175450962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).