(1S,2R)-6-bromo-2-methyl-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]-2,3-dihydro-1H-inden-1-amine

C18H26BrNO2 — CID 98854990

IUPAC(1S,2R)-6-bromo-2-methyl-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]-2,3-dihydro-1H-inden-1-amine
SMILESC[C@@H]1Cc2ccc(Br)cc2[C@H]1NCCCOC[C@H]1CCOC1
InChIInChI=1S/C18H26BrNO2/c1-13-9-15-3-4-16(19)10-17(15)18(13)20-6-2-7-21-11-14-5-8-22-12-14/h3-4,10,13-14,18,20H,2,5-9,11-12H2,1H3/t13-,14-,18+/m1/s1
InChIKeyINOYTRZJPUSKDE-LBTNJELSSA-N
MW368.32 g/mol
LogP3.72
Rot. Bonds7

About (1S,2R)-6-bromo-2-methyl-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]-2,3-dihydro-1H-inden-1-amine

(1S,2R)-6-bromo-2-methyl-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 98854990) has the molecular formula C18H26BrNO2 and a molecular weight of 368.32 g/mol. Its IUPAC name is (1S,2R)-6-bromo-2-methyl-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name(1S,2R)-6-bromo-2-methyl-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]-2,3-dihydro-1H-inden-1-amine
PubChem CID98854990
Molecular FormulaC18H26BrNO2
Molecular Weight368.32 g/mol
Exact Mass367.11
IUPAC Name(1S,2R)-6-bromo-2-methyl-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]-2,3-dihydro-1H-inden-1-amine
SMILESC[C@@H]1Cc2ccc(Br)cc2[C@H]1NCCCOC[C@H]1CCOC1
InChIInChI=1S/C18H26BrNO2/c1-13-9-15-3-4-16(19)10-17(15)18(13)20-6-2-7-21-11-14-5-8-22-12-14/h3-4,10,13-14,18,20H,2,5-9,11-12H2,1H3/t13-,14-,18+/m1/s1
InChIKeyINOYTRZJPUSKDE-LBTNJELSSA-N
XLogP3.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-6-bromo-2-methyl-N-[3-[[(3R)-oxolan-3-yl]methoxy]propyl]-2,3-dihydro-1H-inden-1-amine
CID 97251242
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648126
N-[(1R,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine
CID 129436285
3-[(2,4-dibromophenoxy)methyl]oxolane
CID 91641548
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646780
2-fluoro-N-[2-(oxolan-3-ylmethoxy)ethyl]aniline
CID 62585173
N-[3-(oxolan-3-ylmethoxy)propyl]-1,3-dihydroisoindole-2-carboxamide
CID 75422050
4-bromo-2-(oxolan-3-ylmethoxy)aniline
CID 65342327
5-cyclopropyl-1-(4-fluorophenyl)-N-[2-(oxolan-3-ylmethoxy)ethyl]triazole-4-carboxamide
CID 75463024
1-(cyclopropylmethoxy)-3-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propan-2-ol
CID 110010370
4-(dimethylamino)-N-[3-[[(3R)-oxolan-3-yl]methoxy]propyl]benzamide
CID 95635259
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644518

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-6-bromo-2-methyl-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of (1S,2R)-6-bromo-2-methyl-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]-2,3-dihydro-1H-inden-1-amine (CID 98854990) is (1S,2R)-6-bromo-2-methyl-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for (1S,2R)-6-bromo-2-methyl-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for (1S,2R)-6-bromo-2-methyl-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]-2,3-dihydro-1H-inden-1-amine is C[C@@H]1Cc2ccc(Br)cc2[C@H]1NCCCOC[C@H]1CCOC1.
What is the InChIKey of (1S,2R)-6-bromo-2-methyl-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]-2,3-dihydro-1H-inden-1-amine?
The InChIKey is INOYTRZJPUSKDE-LBTNJELSSA-N. The full InChI is InChI=1S/C18H26BrNO2/c1-13-9-15-3-4-16(19)10-17(15)18(13)20-6-2-7-21-11-14-5-8-22-12-14/h3-4,10,13-14,18,20H,2,5-9,11-12H2,1H3/t13-,14-,18+/m1/s1.
What are the key properties of (1S,2R)-6-bromo-2-methyl-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]-2,3-dihydro-1H-inden-1-amine?
(1S,2R)-6-bromo-2-methyl-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 368.32 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-6-bromo-2-methyl-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 98854990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).