1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine

C29H36N2O2 — CID 135174192

IUPAC1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine
SMILESCCCCc1ccc(COc2cc(CNCC3CNC3)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C29H36N2O2/c1-2-3-7-23-10-12-25(13-11-23)22-33-29-15-26(17-30-18-27-19-31-20-27)14-28(16-29)32-21-24-8-5-4-6-9-24/h4-6,8-16,27,30-31H,2-3,7,17-22H2,1H3
InChIKeyQDFSINAZLJRROY-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.50
Rot. Bonds13

About 1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine

1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine (PubChem CID 135174192) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine
PubChem CID135174192
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine
SMILESCCCCc1ccc(COc2cc(CNCC3CNC3)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C29H36N2O2/c1-2-3-7-23-10-12-25(13-11-23)22-33-29-15-26(17-30-18-27-19-31-20-27)14-28(16-29)32-21-24-8-5-4-6-9-24/h4-6,8-16,27,30-31H,2-3,7,17-22H2,1H3
InChIKeyQDFSINAZLJRROY-UHFFFAOYSA-N
XLogP5.50
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine
CID 135164809
N-[[3-[(4-iodophenyl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
CID 135164752
N-[(3-phenylmethoxyphenyl)methyl]butan-1-amine
CID 4722064
1-(azetidin-3-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 115207473
N-benzyl-1-(5-methylpiperidin-3-yl)methanamine
CID 130854883
4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962652
1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine
CID 135174140
1-(azetidin-3-yl)-N-[[3-[(5-methyl-1,2-oxazol-3-yl)methoxy]-5-prop-2-enoxyphenyl]methyl]methanamine
CID 135164915
4-[3,5-bis(phenylmethoxy)phenyl]butan-1-ol
CID 160694879
1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine
CID 135164649
N-[[4-[(4-butylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
CID 135174811
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride
CID 17151664

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine?
The IUPAC name of 1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine (CID 135174192) is 1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine.
What is the SMILES notation for 1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine?
The canonical SMILES for 1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine is CCCCc1ccc(COc2cc(CNCC3CNC3)cc(OCc3ccccc3)c2)cc1.
What is the InChIKey of 1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine?
The InChIKey is QDFSINAZLJRROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-2-3-7-23-10-12-25(13-11-23)22-33-29-15-26(17-30-18-27-19-31-20-27)14-28(16-29)32-21-24-8-5-4-6-9-24/h4-6,8-16,27,30-31H,2-3,7,17-22H2,1H3.
What are the key properties of 1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine?
1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine has a molecular weight of 444.62 g/mol, XLogP of 5.50, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine is sourced from PubChem (CID 135174192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).