methyl (1S,2R)-7-amino-1-methyl-1-pentyl-3,4-dihydro-2H-naphthalene-2-carboxylate

C18H27NO2 — CID 167147409

IUPACmethyl (1S,2R)-7-amino-1-methyl-1-pentyl-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILESCCCCC[C@]1(C)c2cc(N)ccc2CC[C@H]1C(=O)OC
InChIInChI=1S/C18H27NO2/c1-4-5-6-11-18(2)15(17(20)21-3)10-8-13-7-9-14(19)12-16(13)18/h7,9,12,15H,4-6,8,10-11,19H2,1-3H3/t15-,18-/m0/s1
InChIKeyNSBYNLQWWNDFFO-YJBOKZPZSA-N
MW289.42 g/mol
LogP3.84
Rot. Bonds5

About methyl (1S,2R)-7-amino-1-methyl-1-pentyl-3,4-dihydro-2H-naphthalene-2-carboxylate

methyl (1S,2R)-7-amino-1-methyl-1-pentyl-3,4-dihydro-2H-naphthalene-2-carboxylate (PubChem CID 167147409) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is methyl (1S,2R)-7-amino-1-methyl-1-pentyl-3,4-dihydro-2H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R)-7-amino-1-methyl-1-pentyl-3,4-dihydro-2H-naphthalene-2-carboxylate
PubChem CID167147409
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namemethyl (1S,2R)-7-amino-1-methyl-1-pentyl-3,4-dihydro-2H-naphthalene-2-carboxylate
SMILESCCCCC[C@]1(C)c2cc(N)ccc2CC[C@H]1C(=O)OC
InChIInChI=1S/C18H27NO2/c1-4-5-6-11-18(2)15(17(20)21-3)10-8-13-7-9-14(19)12-16(13)18/h7,9,12,15H,4-6,8,10-11,19H2,1-3H3/t15-,18-/m0/s1
InChIKeyNSBYNLQWWNDFFO-YJBOKZPZSA-N
XLogP3.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R)-7-amino-1-methyl-1-pentyl-3,4-dihydro-2H-naphthalene-2-carboxylate?
The IUPAC name of methyl (1S,2R)-7-amino-1-methyl-1-pentyl-3,4-dihydro-2H-naphthalene-2-carboxylate (CID 167147409) is methyl (1S,2R)-7-amino-1-methyl-1-pentyl-3,4-dihydro-2H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl (1S,2R)-7-amino-1-methyl-1-pentyl-3,4-dihydro-2H-naphthalene-2-carboxylate?
The canonical SMILES for methyl (1S,2R)-7-amino-1-methyl-1-pentyl-3,4-dihydro-2H-naphthalene-2-carboxylate is CCCCC[C@]1(C)c2cc(N)ccc2CC[C@H]1C(=O)OC.
What is the InChIKey of methyl (1S,2R)-7-amino-1-methyl-1-pentyl-3,4-dihydro-2H-naphthalene-2-carboxylate?
The InChIKey is NSBYNLQWWNDFFO-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-5-6-11-18(2)15(17(20)21-3)10-8-13-7-9-14(19)12-16(13)18/h7,9,12,15H,4-6,8,10-11,19H2,1-3H3/t15-,18-/m0/s1.
What are the key properties of methyl (1S,2R)-7-amino-1-methyl-1-pentyl-3,4-dihydro-2H-naphthalene-2-carboxylate?
methyl (1S,2R)-7-amino-1-methyl-1-pentyl-3,4-dihydro-2H-naphthalene-2-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R)-7-amino-1-methyl-1-pentyl-3,4-dihydro-2H-naphthalene-2-carboxylate is sourced from PubChem (CID 167147409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).