(4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4S)-2,2-dimethyloxan-4-yl]-5-phenylpentan-1-amine

C26H35NO3 — CID 7079349

IUPAC(4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4S)-2,2-dimethyloxan-4-yl]-5-phenylpentan-1-amine
SMILESCC1(C)C[C@@H]([C@@H](CCCNCc2ccc3c(c2)OCO3)Cc2ccccc2)CCO1
InChIInChI=1S/C26H35NO3/c1-26(2)17-23(12-14-30-26)22(15-20-7-4-3-5-8-20)9-6-13-27-18-21-10-11-24-25(16-21)29-19-28-24/h3-5,7-8,10-11,16,22-23,27H,6,9,12-15,17-19H2,1-2H3/t22-,23-/m0/s1
InChIKeyJYERWXVLRXXYAJ-GOTSBHOMSA-N
MW409.57 g/mol
LogP5.35
Rot. Bonds9

About (4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4S)-2,2-dimethyloxan-4-yl]-5-phenylpentan-1-amine

(4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4S)-2,2-dimethyloxan-4-yl]-5-phenylpentan-1-amine (PubChem CID 7079349) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is (4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4S)-2,2-dimethyloxan-4-yl]-5-phenylpentan-1-amine.

Molecular Properties

Compound Name(4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4S)-2,2-dimethyloxan-4-yl]-5-phenylpentan-1-amine
PubChem CID7079349
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name(4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4S)-2,2-dimethyloxan-4-yl]-5-phenylpentan-1-amine
SMILESCC1(C)C[C@@H]([C@@H](CCCNCc2ccc3c(c2)OCO3)Cc2ccccc2)CCO1
InChIInChI=1S/C26H35NO3/c1-26(2)17-23(12-14-30-26)22(15-20-7-4-3-5-8-20)9-6-13-27-18-21-10-11-24-25(16-21)29-19-28-24/h3-5,7-8,10-11,16,22-23,27H,6,9,12-15,17-19H2,1-2H3/t22-,23-/m0/s1
InChIKeyJYERWXVLRXXYAJ-GOTSBHOMSA-N
XLogP5.35
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4S)-2,2-dimethyloxan-4-yl]-5-phenylpentan-1-amine with MolForge

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Related Compounds

4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline
CID 23568989
(3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine
CID 40634731
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
[4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium
CID 7069263
4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
CID 7110204
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
CID 7093998
(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine
CID 7582478
(3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078963
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 7077029
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propan-1-amine
CID 7077766

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4S)-2,2-dimethyloxan-4-yl]-5-phenylpentan-1-amine?
The IUPAC name of (4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4S)-2,2-dimethyloxan-4-yl]-5-phenylpentan-1-amine (CID 7079349) is (4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4S)-2,2-dimethyloxan-4-yl]-5-phenylpentan-1-amine.
What is the SMILES notation for (4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4S)-2,2-dimethyloxan-4-yl]-5-phenylpentan-1-amine?
The canonical SMILES for (4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4S)-2,2-dimethyloxan-4-yl]-5-phenylpentan-1-amine is CC1(C)C[C@@H]([C@@H](CCCNCc2ccc3c(c2)OCO3)Cc2ccccc2)CCO1.
What is the InChIKey of (4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4S)-2,2-dimethyloxan-4-yl]-5-phenylpentan-1-amine?
The InChIKey is JYERWXVLRXXYAJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H35NO3/c1-26(2)17-23(12-14-30-26)22(15-20-7-4-3-5-8-20)9-6-13-27-18-21-10-11-24-25(16-21)29-19-28-24/h3-5,7-8,10-11,16,22-23,27H,6,9,12-15,17-19H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of (4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4S)-2,2-dimethyloxan-4-yl]-5-phenylpentan-1-amine?
(4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4S)-2,2-dimethyloxan-4-yl]-5-phenylpentan-1-amine has a molecular weight of 409.57 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(1,3-benzodioxol-5-ylmethyl)-4-[(4S)-2,2-dimethyloxan-4-yl]-5-phenylpentan-1-amine is sourced from PubChem (CID 7079349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).