tert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate

C20H25ClN2O3 — CID 174734745

IUPACtert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cc1cccc(N)c1)Oc1cccc(Cl)c1
InChIInChI=1S/C20H25ClN2O3/c1-20(2,3)26-19(24)23-13-18(11-14-6-4-8-16(22)10-14)25-17-9-5-7-15(21)12-17/h4-10,12,18H,11,13,22H2,1-3H3,(H,23,24)
InChIKeyTYEMYVJSHUBHBW-UHFFFAOYSA-N
MW376.88 g/mol
LogP4.44
Rot. Bonds6

About tert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate

tert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate (PubChem CID 174734745) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is tert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate
PubChem CID174734745
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Nametert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cc1cccc(N)c1)Oc1cccc(Cl)c1
InChIInChI=1S/C20H25ClN2O3/c1-20(2,3)26-19(24)23-13-18(11-14-6-4-8-16(22)10-14)25-17-9-5-7-15(21)12-17/h4-10,12,18H,11,13,22H2,1-3H3,(H,23,24)
InChIKeyTYEMYVJSHUBHBW-UHFFFAOYSA-N
XLogP4.44
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate
CID 174734981
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate
CID 59029504
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567
(3-chlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734116
benzyl (2S)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155724687
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738
tert-butyl N-[2-(2,3-dichlorophenyl)-2-hydroxyethyl]carbamate
CID 66635361
tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
CID 110452782
tert-butyl N-[3-[(3-chlorophenyl)methylamino]-3-oxopropyl]carbamate
CID 9209944
N-tert-butyl-2-(3-chlorophenoxy)butan-1-amine
CID 62460087
(2R,3R)-3-amino-4-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95476134

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate (CID 174734745) is tert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate is CC(C)(C)OC(=O)NCC(Cc1cccc(N)c1)Oc1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate?
The InChIKey is TYEMYVJSHUBHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-20(2,3)26-19(24)23-13-18(11-14-6-4-8-16(22)10-14)25-17-9-5-7-15(21)12-17/h4-10,12,18H,11,13,22H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate?
tert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate has a molecular weight of 376.88 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-aminophenyl)-2-(3-chlorophenoxy)propyl]carbamate is sourced from PubChem (CID 174734745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).