[4-[[(1S,2R)-1-[4-(azepan-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methyl]cyclohexyl]methanamine

C29H40N2O — CID 143950751

IUPAC[4-[[(1S,2R)-1-[4-(azepan-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methyl]cyclohexyl]methanamine
SMILESNCC1CCC(C[C@@H]2Cc3ccccc3[C@H]2Oc2ccc(N3CCCCCC3)cc2)CC1
InChIInChI=1S/C29H40N2O/c30-21-23-11-9-22(10-12-23)19-25-20-24-7-3-4-8-28(24)29(25)32-27-15-13-26(14-16-27)31-17-5-1-2-6-18-31/h3-4,7-8,13-16,22-23,25,29H,1-2,5-6,9-12,17-21,30H2/t22?,23?,25-,29+/m1/s1
InChIKeyCAVJMYKNAZWEJT-MPFUVBLXSA-N
MW432.65 g/mol
LogP6.51
Rot. Bonds6

About [4-[[(1S,2R)-1-[4-(azepan-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methyl]cyclohexyl]methanamine

[4-[[(1S,2R)-1-[4-(azepan-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methyl]cyclohexyl]methanamine (PubChem CID 143950751) has the molecular formula C29H40N2O and a molecular weight of 432.65 g/mol. Its IUPAC name is [4-[[(1S,2R)-1-[4-(azepan-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-[[(1S,2R)-1-[4-(azepan-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methyl]cyclohexyl]methanamine
PubChem CID143950751
Molecular FormulaC29H40N2O
Molecular Weight432.65 g/mol
Exact Mass432.31
IUPAC Name[4-[[(1S,2R)-1-[4-(azepan-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methyl]cyclohexyl]methanamine
SMILESNCC1CCC(C[C@@H]2Cc3ccccc3[C@H]2Oc2ccc(N3CCCCCC3)cc2)CC1
InChIInChI=1S/C29H40N2O/c30-21-23-11-9-22(10-12-23)19-25-20-24-7-3-4-8-28(24)29(25)32-27-15-13-26(14-16-27)31-17-5-1-2-6-18-31/h3-4,7-8,13-16,22-23,25,29H,1-2,5-6,9-12,17-21,30H2/t22?,23?,25-,29+/m1/s1
InChIKeyCAVJMYKNAZWEJT-MPFUVBLXSA-N
XLogP6.51
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3aR,5S,7aS)-7a-methyl-5-[[(1S,2R)-1-(3-piperidin-1-ylphenoxy)-2,3-dihydro-1H-inden-2-yl]methyl]-1,2,3,3a,4,5,6,7-octahydroisoindole
CID 143950557
1-methyl-3-[3-[[2-[(4-propylcyclohexyl)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]urea
CID 91375576
ethanol;[1-(2-methylphenoxy)-2,3-dihydro-1H-inden-2-yl]methanamine
CID 143367533
[1-(4-cyclopropyloxyphenyl)pyrrolidin-3-yl]methanamine
CID 114519998
1-(4-cycloheptyloxyphenyl)piperidin-4-amine
CID 82925702
4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one
CID 168660723
4-[[(1R,2S)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile
CID 167993650
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
N-methyl-1-[4-[[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methanimine
CID 126488738
[1-[(1R,2R)-1-(1H-indol-4-yloxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine
CID 58393685
1-[4-[[(1S,2S)-2-(4-ethylcyclohexyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]ethanone
CID 143950742
(1R,2R)-N-(cyclopropylmethyl)-1-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenoxy]-2,3-dihydro-1H-inden-2-amine
CID 163485657

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,2R)-1-[4-(azepan-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methyl]cyclohexyl]methanamine?
The IUPAC name of [4-[[(1S,2R)-1-[4-(azepan-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methyl]cyclohexyl]methanamine (CID 143950751) is [4-[[(1S,2R)-1-[4-(azepan-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methyl]cyclohexyl]methanamine.
What is the SMILES notation for [4-[[(1S,2R)-1-[4-(azepan-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methyl]cyclohexyl]methanamine?
The canonical SMILES for [4-[[(1S,2R)-1-[4-(azepan-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methyl]cyclohexyl]methanamine is NCC1CCC(C[C@@H]2Cc3ccccc3[C@H]2Oc2ccc(N3CCCCCC3)cc2)CC1.
What is the InChIKey of [4-[[(1S,2R)-1-[4-(azepan-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methyl]cyclohexyl]methanamine?
The InChIKey is CAVJMYKNAZWEJT-MPFUVBLXSA-N. The full InChI is InChI=1S/C29H40N2O/c30-21-23-11-9-22(10-12-23)19-25-20-24-7-3-4-8-28(24)29(25)32-27-15-13-26(14-16-27)31-17-5-1-2-6-18-31/h3-4,7-8,13-16,22-23,25,29H,1-2,5-6,9-12,17-21,30H2/t22?,23?,25-,29+/m1/s1.
What are the key properties of [4-[[(1S,2R)-1-[4-(azepan-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methyl]cyclohexyl]methanamine?
[4-[[(1S,2R)-1-[4-(azepan-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methyl]cyclohexyl]methanamine has a molecular weight of 432.65 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S,2R)-1-[4-(azepan-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methyl]cyclohexyl]methanamine is sourced from PubChem (CID 143950751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).