pentan-2-yl N-(3-aminophenyl)carbamate

C12H18N2O2 — CID 102982916

IUPACpentan-2-yl N-(3-aminophenyl)carbamate
SMILESCCCC(C)OC(=O)Nc1cccc(N)c1
InChIInChI=1S/C12H18N2O2/c1-3-5-9(2)16-12(15)14-11-7-4-6-10(13)8-11/h4,6-9H,3,5,13H2,1-2H3,(H,14,15)
InChIKeyLPVKPFZSUZJHTR-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.01
Rot. Bonds4

About pentan-2-yl N-(3-aminophenyl)carbamate

pentan-2-yl N-(3-aminophenyl)carbamate (PubChem CID 102982916) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is pentan-2-yl N-(3-aminophenyl)carbamate.

Molecular Properties

Compound Namepentan-2-yl N-(3-aminophenyl)carbamate
PubChem CID102982916
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namepentan-2-yl N-(3-aminophenyl)carbamate
SMILESCCCC(C)OC(=O)Nc1cccc(N)c1
InChIInChI=1S/C12H18N2O2/c1-3-5-9(2)16-12(15)14-11-7-4-6-10(13)8-11/h4,6-9H,3,5,13H2,1-2H3,(H,14,15)
InChIKeyLPVKPFZSUZJHTR-UHFFFAOYSA-N
XLogP3.01
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl N-(3-aminophenyl)carbamate
CID 60904542
(2S)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788842
(2R)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788841
N-(3-aminophenyl)-2-ethoxypropanamide
CID 16782214
(2S)-N-(3-aminophenyl)-2-methylbutanamide
CID 40788840
1-(3-aminophenyl)-3-octan-4-ylurea
CID 106026333
N-(3-aminophenyl)-2-(dipropylamino)propanamide
CID 16778715
2-amino-N-(3-aminophenyl)propanamide
CID 110478892
1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea
CID 63926516
N-(3-aminophenyl)-4-butan-2-yloxybutanamide
CID 54943755
methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate
CID 94152562
N-(3-aminophenyl)-2-methoxyacetamide
CID 11137720

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl N-(3-aminophenyl)carbamate?
The IUPAC name of pentan-2-yl N-(3-aminophenyl)carbamate (CID 102982916) is pentan-2-yl N-(3-aminophenyl)carbamate.
What is the SMILES notation for pentan-2-yl N-(3-aminophenyl)carbamate?
The canonical SMILES for pentan-2-yl N-(3-aminophenyl)carbamate is CCCC(C)OC(=O)Nc1cccc(N)c1.
What is the InChIKey of pentan-2-yl N-(3-aminophenyl)carbamate?
The InChIKey is LPVKPFZSUZJHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-5-9(2)16-12(15)14-11-7-4-6-10(13)8-11/h4,6-9H,3,5,13H2,1-2H3,(H,14,15).
What are the key properties of pentan-2-yl N-(3-aminophenyl)carbamate?
pentan-2-yl N-(3-aminophenyl)carbamate has a molecular weight of 222.29 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl N-(3-aminophenyl)carbamate is sourced from PubChem (CID 102982916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).