(1S)-N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine

C22H29NO3 — CID 97088707

IUPAC(1S)-N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
SMILESCOCOc1ccc(OC)cc1CN[C@@H](C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H29NO3/c1-16(18-9-8-17-6-4-5-7-19(17)12-18)23-14-20-13-21(25-3)10-11-22(20)26-15-24-2/h8-13,16,23H,4-7,14-15H2,1-3H3/t16-/m0/s1
InChIKeyIFBKYWDEFIUWPG-INIZCTEOSA-N
MW355.48 g/mol
LogP4.41
Rot. Bonds8

About (1S)-N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine

(1S)-N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine (PubChem CID 97088707) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (1S)-N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
PubChem CID97088707
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(1S)-N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
SMILESCOCOc1ccc(OC)cc1CN[C@@H](C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C22H29NO3/c1-16(18-9-8-17-6-4-5-7-19(17)12-18)23-14-20-13-21(25-3)10-11-22(20)26-15-24-2/h8-13,16,23H,4-7,14-15H2,1-3H3/t16-/m0/s1
InChIKeyIFBKYWDEFIUWPG-INIZCTEOSA-N
XLogP4.41
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 71912172
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,5-dimethoxyphenyl)methyl]ethanamine
CID 95586350
N-[[2-(ethoxymethoxy)-5-methoxyphenyl]methyl]propan-2-amine
CID 65364769
N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]cyclopropanamine
CID 65365198
N-[(2-ethoxy-5-methoxyphenyl)methyl]propan-2-amine
CID 43276423
N-[(4-fluorophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 43079812
N-(cyclobutylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 43298255
1-[(4-methoxyphenyl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108868153
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 60695990
3,4-dimethoxy-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 11838951
N-(2-propan-2-yloxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 115574841
4-methoxy-2-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81368054

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine?
The IUPAC name of (1S)-N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine (CID 97088707) is (1S)-N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine.
What is the SMILES notation for (1S)-N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine?
The canonical SMILES for (1S)-N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine is COCOc1ccc(OC)cc1CN[C@@H](C)c1ccc2c(c1)CCCC2.
What is the InChIKey of (1S)-N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine?
The InChIKey is IFBKYWDEFIUWPG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29NO3/c1-16(18-9-8-17-6-4-5-7-19(17)12-18)23-14-20-13-21(25-3)10-11-22(20)26-15-24-2/h8-13,16,23H,4-7,14-15H2,1-3H3/t16-/m0/s1.
What are the key properties of (1S)-N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine?
(1S)-N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine has a molecular weight of 355.48 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[5-methoxy-2-(methoxymethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine is sourced from PubChem (CID 97088707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).