3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride

C12H19ClN2O2 — CID 24836337

IUPAC3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride
SMILESCC(C)CCOC(=O)Nc1ccc(N)cc1.Cl
InChIInChI=1S/C12H18N2O2.ClH/c1-9(2)7-8-16-12(15)14-11-5-3-10(13)4-6-11;/h3-6,9H,7-8,13H2,1-2H3,(H,14,15);1H
InChIKeySGNPADGFDRXMRT-UHFFFAOYSA-N
MW258.75 g/mol
LogP3.29
Rot. Bonds4

About 3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride

3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride (PubChem CID 24836337) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride.

Molecular Properties

Compound Name3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride
PubChem CID24836337
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride
SMILESCC(C)CCOC(=O)Nc1ccc(N)cc1.Cl
InChIInChI=1S/C12H18N2O2.ClH/c1-9(2)7-8-16-12(15)14-11-5-3-10(13)4-6-11;/h3-6,9H,7-8,13H2,1-2H3,(H,14,15);1H
InChIKeySGNPADGFDRXMRT-UHFFFAOYSA-N
XLogP3.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl N-phenylcarbamate
CID 69480810
[5-[(4-hydroxyphenyl)carbamoyloxy]-3-methylpentyl] N-(4-hydroxyphenyl)carbamate
CID 70350686
2-(4-aminophenyl)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54795816
(1-methylcyclopropyl)methyl N-(4-aminophenyl)carbamate
CID 89344820
[2-(dimethylamino)-2-methylpropyl] N-(4-aminophenyl)carbamate
CID 79679946
2-(4-aminophenyl)ethyl N-[4-(2-hydroxyethyl)phenyl]carbamate
CID 177396001
2-methylpropyl N-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]carbamate
CID 18877627
2-fluoroethyl N-[4-(2-fluoroethoxycarbonylamino)phenyl]carbamate
CID 121003503
6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate
CID 18801574
(4-aminophenyl)carbamoyl propaneperoxoate
CID 140585869
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
[4-(propoxycarbonylamino)phenyl]carbamic acid
CID 70130219

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride?
The IUPAC name of 3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride (CID 24836337) is 3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride.
What is the SMILES notation for 3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride?
The canonical SMILES for 3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride is CC(C)CCOC(=O)Nc1ccc(N)cc1.Cl.
What is the InChIKey of 3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride?
The InChIKey is SGNPADGFDRXMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.ClH/c1-9(2)7-8-16-12(15)14-11-5-3-10(13)4-6-11;/h3-6,9H,7-8,13H2,1-2H3,(H,14,15);1H.
What are the key properties of 3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride?
3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride has a molecular weight of 258.75 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl N-(4-aminophenyl)carbamate;hydrochloride is sourced from PubChem (CID 24836337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).