tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate

C18H27ClN2O2 — CID 68506750

IUPACtert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccc(Cl)c(CNC2CC2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27ClN2O2/c1-5-21(17(22)23-18(2,3)4)12-13-6-9-16(19)14(10-13)11-20-15-7-8-15/h6,9-10,15,20H,5,7-8,11-12H2,1-4H3
InChIKeyBVKRAJBAUXQNQU-UHFFFAOYSA-N
MW338.88 g/mol
LogP4.35
Rot. Bonds6

About tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate

tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate (PubChem CID 68506750) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate
PubChem CID68506750
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Nametert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccc(Cl)c(CNC2CC2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27ClN2O2/c1-5-21(17(22)23-18(2,3)4)12-13-6-9-16(19)14(10-13)11-20-15-7-8-15/h6,9-10,15,20H,5,7-8,11-12H2,1-4H3
InChIKeyBVKRAJBAUXQNQU-UHFFFAOYSA-N
XLogP4.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(4-amino-3-chlorophenyl)methyl]-N-ethylcarbamate
CID 155923548
CID 68503930
CID 68503930
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2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]-N-ethylacetamide
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tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate
CID 142731266
tert-butyl N-butyl-N-[[3-[(cyclopropylamino)methyl]-5-ethylphenyl]methyl]carbamate;ethane
CID 143499826
tert-butyl N-ethyl-N-[[3-(oxetan-3-ylamino)phenyl]methyl]carbamate
CID 107242534
tert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate
CID 107242553
N-[[5-(3-aminopropyl)-2-chlorophenyl]methyl]cyclopropanamine
CID 174738442
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl N-methylcarbamate
CID 67148684
tert-butyl N-ethyl-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate
CID 87418131

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate (CID 68506750) is tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate is CCN(Cc1ccc(Cl)c(CNC2CC2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate?
The InChIKey is BVKRAJBAUXQNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-5-21(17(22)23-18(2,3)4)12-13-6-9-16(19)14(10-13)11-20-15-7-8-15/h6,9-10,15,20H,5,7-8,11-12H2,1-4H3.
What are the key properties of tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate?
tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate has a molecular weight of 338.88 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 68506750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).