tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate

C18H29ClN2O2 — CID 107250522

IUPACtert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate
SMILESCCC(CNC(CC)c1cccc(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29ClN2O2/c1-6-15(21-17(22)23-18(3,4)5)12-20-16(7-2)13-9-8-10-14(19)11-13/h8-11,15-16,20H,6-7,12H2,1-5H3,(H,21,22)
InChIKeyDSXCCRUWCQUUCP-UHFFFAOYSA-N
MW340.90 g/mol
LogP4.68
Rot. Bonds7

About tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate

tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate (PubChem CID 107250522) has the molecular formula C18H29ClN2O2 and a molecular weight of 340.90 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate
PubChem CID107250522
Molecular FormulaC18H29ClN2O2
Molecular Weight340.90 g/mol
Exact Mass340.19
IUPAC Nametert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate
SMILESCCC(CNC(CC)c1cccc(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29ClN2O2/c1-6-15(21-17(22)23-18(3,4)5)12-20-16(7-2)13-9-8-10-14(19)11-13/h8-11,15-16,20H,6-7,12H2,1-5H3,(H,21,22)
InChIKeyDSXCCRUWCQUUCP-UHFFFAOYSA-N
XLogP4.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate (CID 107250522) is tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate is CCC(CNC(CC)c1cccc(Cl)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate?
The InChIKey is DSXCCRUWCQUUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2O2/c1-6-15(21-17(22)23-18(3,4)5)12-20-16(7-2)13-9-8-10-14(19)11-13/h8-11,15-16,20H,6-7,12H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate?
tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate has a molecular weight of 340.90 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate is sourced from PubChem (CID 107250522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).