tert-butyl N-methylcarbamate;N-[4-(cyclopropylmethoxy)phenyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine

C27H38N2O3 — CID 144987257

IUPACtert-butyl N-methylcarbamate;N-[4-(cyclopropylmethoxy)phenyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
SMILESCN(c1ccc(OCC2CC2)cc1)c1ccc2c(c1)CCCC2.CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO.C6H13NO2/c1-22(20-9-8-17-4-2-3-5-18(17)14-20)19-10-12-21(13-11-19)23-15-16-6-7-16;1-6(2,3)9-5(8)7-4/h8-14,16H,2-7,15H2,1H3;1-4H3,(H,7,8)
InChIKeyQGCOMFDEBBGZIT-UHFFFAOYSA-N
MW438.61 g/mol
LogP6.26
Rot. Bonds5

About tert-butyl N-methylcarbamate;N-[4-(cyclopropylmethoxy)phenyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine

tert-butyl N-methylcarbamate;N-[4-(cyclopropylmethoxy)phenyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine (PubChem CID 144987257) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is tert-butyl N-methylcarbamate;N-[4-(cyclopropylmethoxy)phenyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Nametert-butyl N-methylcarbamate;N-[4-(cyclopropylmethoxy)phenyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
PubChem CID144987257
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Nametert-butyl N-methylcarbamate;N-[4-(cyclopropylmethoxy)phenyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
SMILESCN(c1ccc(OCC2CC2)cc1)c1ccc2c(c1)CCCC2.CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO.C6H13NO2/c1-22(20-9-8-17-4-2-3-5-18(17)14-20)19-10-12-21(13-11-19)23-15-16-6-7-16;1-6(2,3)9-5(8)7-4/h8-14,16H,2-7,15H2,1H3;1-4H3,(H,7,8)
InChIKeyQGCOMFDEBBGZIT-UHFFFAOYSA-N
XLogP6.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylcarbamate;N-[4-(cyclopropylmethoxy)phenyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine?
The IUPAC name of tert-butyl N-methylcarbamate;N-[4-(cyclopropylmethoxy)phenyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine (CID 144987257) is tert-butyl N-methylcarbamate;N-[4-(cyclopropylmethoxy)phenyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine.
What is the SMILES notation for tert-butyl N-methylcarbamate;N-[4-(cyclopropylmethoxy)phenyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine?
The canonical SMILES for tert-butyl N-methylcarbamate;N-[4-(cyclopropylmethoxy)phenyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine is CN(c1ccc(OCC2CC2)cc1)c1ccc2c(c1)CCCC2.CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methylcarbamate;N-[4-(cyclopropylmethoxy)phenyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine?
The InChIKey is QGCOMFDEBBGZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO.C6H13NO2/c1-22(20-9-8-17-4-2-3-5-18(17)14-20)19-10-12-21(13-11-19)23-15-16-6-7-16;1-6(2,3)9-5(8)7-4/h8-14,16H,2-7,15H2,1H3;1-4H3,(H,7,8).
What are the key properties of tert-butyl N-methylcarbamate;N-[4-(cyclopropylmethoxy)phenyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine?
tert-butyl N-methylcarbamate;N-[4-(cyclopropylmethoxy)phenyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine has a molecular weight of 438.61 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methylcarbamate;N-[4-(cyclopropylmethoxy)phenyl]-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 144987257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).