tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate

C17H27ClN2O2 — CID 103781133

IUPACtert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate
SMILESCC(Cc1ccccc1Cl)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H27ClN2O2/c1-13(12-14-8-5-6-9-15(14)18)19-10-7-11-20-16(21)22-17(2,3)4/h5-6,8-9,13,19H,7,10-12H2,1-4H3,(H,20,21)
InChIKeyBDWSQNSXTMAYPC-UHFFFAOYSA-N
MW326.87 g/mol
LogP3.78
Rot. Bonds7

About tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate

tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate (PubChem CID 103781133) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate
PubChem CID103781133
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Nametert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate
SMILESCC(Cc1ccccc1Cl)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H27ClN2O2/c1-13(12-14-8-5-6-9-15(14)18)19-10-7-11-20-16(21)22-17(2,3)4/h5-6,8-9,13,19H,7,10-12H2,1-4H3,(H,20,21)
InChIKeyBDWSQNSXTMAYPC-UHFFFAOYSA-N
XLogP3.78
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate
CID 103781124
tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate
CID 103781077
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598
tert-butyl (2S)-2-amino-3-(2-chlorophenyl)propanoate
CID 54222459
tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate
CID 107241253
(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761563
tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate
CID 107248591
tert-butyl N-[3-(pentan-2-ylamino)propyl]carbamate
CID 81344324
tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate
CID 81344613
tert-butyl N-[2-[acetyl-[(2-chlorophenyl)methyl]amino]ethyl]carbamate
CID 113054791
(2R)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 7269325

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate (CID 103781133) is tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate is CC(Cc1ccccc1Cl)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate?
The InChIKey is BDWSQNSXTMAYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O2/c1-13(12-14-8-5-6-9-15(14)18)19-10-7-11-20-16(21)22-17(2,3)4/h5-6,8-9,13,19H,7,10-12H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate?
tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate has a molecular weight of 326.87 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate is sourced from PubChem (CID 103781133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).