4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine

C25H40N2O2 — CID 23769060

IUPAC4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine
SMILESCC(C)CN(Cc1ccc2c(c1)OCO2)C1CCC(CC2CCC(N)CC2)CC1
InChIInChI=1S/C25H40N2O2/c1-18(2)15-27(16-21-7-12-24-25(14-21)29-17-28-24)23-10-5-20(6-11-23)13-19-3-8-22(26)9-4-19/h7,12,14,18-20,22-23H,3-6,8-11,13,15-17,26H2,1-2H3
InChIKeySWZIPLHXGRJRCH-UHFFFAOYSA-N
MW400.61 g/mol
LogP5.34
Rot. Bonds7

About 4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine

4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine (PubChem CID 23769060) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine
PubChem CID23769060
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine
SMILESCC(C)CN(Cc1ccc2c(c1)OCO2)C1CCC(CC2CCC(N)CC2)CC1
InChIInChI=1S/C25H40N2O2/c1-18(2)15-27(16-21-7-12-24-25(14-21)29-17-28-24)23-10-5-20(6-11-23)13-19-3-8-22(26)9-4-19/h7,12,14,18-20,22-23H,3-6,8-11,13,15-17,26H2,1-2H3
InChIKeySWZIPLHXGRJRCH-UHFFFAOYSA-N
XLogP5.34
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine with MolForge

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Related Compounds

N-[4-[[(4-aminocyclohexyl)-(1,3-benzodioxol-5-ylmethyl)amino]methyl]phenyl]acetamide
CID 23825297
[4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid
CID 23884738
ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate
CID 62027413
N-[(4-bromophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine
CID 60733586
4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine
CID 23993708
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylpropyl)butan-1-amine
CID 140557778
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,2-dimethylpropanamide
CID 42724635
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylcyclohexyl)acetamide;hydrochloride
CID 119318289
3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 55002261
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide
CID 39384116
1-(1,3-benzodioxol-5-yl)-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 43264160

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine?
The IUPAC name of 4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine (CID 23769060) is 4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine?
The canonical SMILES for 4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine is CC(C)CN(Cc1ccc2c(c1)OCO2)C1CCC(CC2CCC(N)CC2)CC1.
What is the InChIKey of 4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine?
The InChIKey is SWZIPLHXGRJRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-18(2)15-27(16-21-7-12-24-25(14-21)29-17-28-24)23-10-5-20(6-11-23)13-19-3-8-22(26)9-4-19/h7,12,14,18-20,22-23H,3-6,8-11,13,15-17,26H2,1-2H3.
What are the key properties of 4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine?
4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine has a molecular weight of 400.61 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 23769060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).