benzyl N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylcarbamate;ethane;propan-1-amine

C26H43N3O2 — CID 158498539

IUPACbenzyl N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylcarbamate;ethane;propan-1-amine
SMILESCC.CC.CCCN.CN(C(=O)OCc1ccccc1)C1CCCc2c(N)cccc21
InChIInChI=1S/C19H22N2O2.C3H9N.2C2H6/c1-21(19(22)23-13-14-7-3-2-4-8-14)18-12-6-9-15-16(18)10-5-11-17(15)20;1-2-3-4;2*1-2/h2-5,7-8,10-11,18H,6,9,12-13,20H2,1H3;2-4H2,1H3;2*1-2H3
InChIKeyHJPBVGVIIISYCT-UHFFFAOYSA-N
MW429.65 g/mol
LogP6.32
Rot. Bonds4

About benzyl N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylcarbamate;ethane;propan-1-amine

benzyl N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylcarbamate;ethane;propan-1-amine (PubChem CID 158498539) has the molecular formula C26H43N3O2 and a molecular weight of 429.65 g/mol. Its IUPAC name is benzyl N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylcarbamate;ethane;propan-1-amine.

Molecular Properties

Compound Namebenzyl N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylcarbamate;ethane;propan-1-amine
PubChem CID158498539
Molecular FormulaC26H43N3O2
Molecular Weight429.65 g/mol
Exact Mass429.34
IUPAC Namebenzyl N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylcarbamate;ethane;propan-1-amine
SMILESCC.CC.CCCN.CN(C(=O)OCc1ccccc1)C1CCCc2c(N)cccc21
InChIInChI=1S/C19H22N2O2.C3H9N.2C2H6/c1-21(19(22)23-13-14-7-3-2-4-8-14)18-12-6-9-15-16(18)10-5-11-17(15)20;1-2-3-4;2*1-2/h2-5,7-8,10-11,18H,6,9,12-13,20H2,1H3;2-4H2,1H3;2*1-2H3
InChIKeyHJPBVGVIIISYCT-UHFFFAOYSA-N
XLogP6.32
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylcarbamate;ethane;propan-1-amine?
The IUPAC name of benzyl N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylcarbamate;ethane;propan-1-amine (CID 158498539) is benzyl N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylcarbamate;ethane;propan-1-amine.
What is the SMILES notation for benzyl N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylcarbamate;ethane;propan-1-amine?
The canonical SMILES for benzyl N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylcarbamate;ethane;propan-1-amine is CC.CC.CCCN.CN(C(=O)OCc1ccccc1)C1CCCc2c(N)cccc21.
What is the InChIKey of benzyl N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylcarbamate;ethane;propan-1-amine?
The InChIKey is HJPBVGVIIISYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2.C3H9N.2C2H6/c1-21(19(22)23-13-14-7-3-2-4-8-14)18-12-6-9-15-16(18)10-5-11-17(15)20;1-2-3-4;2*1-2/h2-5,7-8,10-11,18H,6,9,12-13,20H2,1H3;2-4H2,1H3;2*1-2H3.
What are the key properties of benzyl N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylcarbamate;ethane;propan-1-amine?
benzyl N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylcarbamate;ethane;propan-1-amine has a molecular weight of 429.65 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylcarbamate;ethane;propan-1-amine is sourced from PubChem (CID 158498539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).