1,1-bis[3-(cyclopropylmethoxy)phenyl]-N-methylmethanamine;1-butoxybutane;ethane;methanol;molecular hydrogen

C33H57NO4 — CID 142399818

IUPAC1,1-bis[3-(cyclopropylmethoxy)phenyl]-N-methylmethanamine;1-butoxybutane;ethane;methanol;molecular hydrogen
SMILESCC.CCCCOCCCC.CNC(c1cccc(OCC2CC2)c1)c1cccc(OCC2CC2)c1.CO.[H][H]
InChIInChI=1S/C22H27NO2.C8H18O.C2H6.CH4O.H2/c1-23-22(18-4-2-6-20(12-18)24-14-16-8-9-16)19-5-3-7-21(13-19)25-15-17-10-11-17;1-3-5-7-9-8-6-4-2;2*1-2;/h2-7,12-13,16-17,22-23H,8-11,14-15H2,1H3;3-8H2,1-2H3;1-2H3;2H,1H3;1H
InChIKeyYGXAHEWUEINVFA-UHFFFAOYSA-N
MW531.82 g/mol
LogP8.06
Rot. Bonds15

About 1,1-bis[3-(cyclopropylmethoxy)phenyl]-N-methylmethanamine;1-butoxybutane;ethane;methanol;molecular hydrogen

1,1-bis[3-(cyclopropylmethoxy)phenyl]-N-methylmethanamine;1-butoxybutane;ethane;methanol;molecular hydrogen (PubChem CID 142399818) has the molecular formula C33H57NO4 and a molecular weight of 531.82 g/mol. Its IUPAC name is 1,1-bis[3-(cyclopropylmethoxy)phenyl]-N-methylmethanamine;1-butoxybutane;ethane;methanol;molecular hydrogen.

Molecular Properties

Compound Name1,1-bis[3-(cyclopropylmethoxy)phenyl]-N-methylmethanamine;1-butoxybutane;ethane;methanol;molecular hydrogen
PubChem CID142399818
Molecular FormulaC33H57NO4
Molecular Weight531.82 g/mol
Exact Mass531.43
IUPAC Name1,1-bis[3-(cyclopropylmethoxy)phenyl]-N-methylmethanamine;1-butoxybutane;ethane;methanol;molecular hydrogen
SMILESCC.CCCCOCCCC.CNC(c1cccc(OCC2CC2)c1)c1cccc(OCC2CC2)c1.CO.[H][H]
InChIInChI=1S/C22H27NO2.C8H18O.C2H6.CH4O.H2/c1-23-22(18-4-2-6-20(12-18)24-14-16-8-9-16)19-5-3-7-21(13-19)25-15-17-10-11-17;1-3-5-7-9-8-6-4-2;2*1-2;/h2-7,12-13,16-17,22-23H,8-11,14-15H2,1H3;3-8H2,1-2H3;1-2H3;2H,1H3;1H
InChIKeyYGXAHEWUEINVFA-UHFFFAOYSA-N
XLogP8.06
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.82
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-(cyclopropylmethoxy)phenyl]propan-1-amine;hydrochloride
CID 70655533
1-[3-(cyclopropylmethoxy)phenyl]ethanol;ethane;2-(2-sulfanylethoxy)ethanol
CID 142360571
1-[(2R)-1-butylsulfonylpropan-2-yl]-3-(cyclopropylmethoxy)benzene
CID 58218504
2-(2-cyclopropylethoxy)ethanethiol;1-[3-(cyclopropylmethoxy)phenyl]ethanamine;ethane
CID 142360497
(2R)-2-[3-(cyclopropylmethoxy)phenyl]propan-1-amine
CID 143948375
1-(3-hexoxyphenyl)-N-methylpropan-1-amine
CID 114079145
1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
CID 58097643
1-(4-chlorophenyl)-N-methyl-1-(3-propoxyphenyl)methanamine
CID 62919848
1-(3-ethoxyphenyl)-1-(4-methoxyphenyl)-N-methylmethanamine
CID 60819656
(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
2-butoxy-N-[2-(3-propan-2-ylphenoxy)ethyl]ethanamine
CID 62572262
1-[3-(oxan-4-ylmethoxy)phenyl]propan-1-ol
CID 142795569

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[3-(cyclopropylmethoxy)phenyl]-N-methylmethanamine;1-butoxybutane;ethane;methanol;molecular hydrogen?
The IUPAC name of 1,1-bis[3-(cyclopropylmethoxy)phenyl]-N-methylmethanamine;1-butoxybutane;ethane;methanol;molecular hydrogen (CID 142399818) is 1,1-bis[3-(cyclopropylmethoxy)phenyl]-N-methylmethanamine;1-butoxybutane;ethane;methanol;molecular hydrogen.
What is the SMILES notation for 1,1-bis[3-(cyclopropylmethoxy)phenyl]-N-methylmethanamine;1-butoxybutane;ethane;methanol;molecular hydrogen?
The canonical SMILES for 1,1-bis[3-(cyclopropylmethoxy)phenyl]-N-methylmethanamine;1-butoxybutane;ethane;methanol;molecular hydrogen is CC.CCCCOCCCC.CNC(c1cccc(OCC2CC2)c1)c1cccc(OCC2CC2)c1.CO.[H][H].
What is the InChIKey of 1,1-bis[3-(cyclopropylmethoxy)phenyl]-N-methylmethanamine;1-butoxybutane;ethane;methanol;molecular hydrogen?
The InChIKey is YGXAHEWUEINVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2.C8H18O.C2H6.CH4O.H2/c1-23-22(18-4-2-6-20(12-18)24-14-16-8-9-16)19-5-3-7-21(13-19)25-15-17-10-11-17;1-3-5-7-9-8-6-4-2;2*1-2;/h2-7,12-13,16-17,22-23H,8-11,14-15H2,1H3;3-8H2,1-2H3;1-2H3;2H,1H3;1H.
What are the key properties of 1,1-bis[3-(cyclopropylmethoxy)phenyl]-N-methylmethanamine;1-butoxybutane;ethane;methanol;molecular hydrogen?
1,1-bis[3-(cyclopropylmethoxy)phenyl]-N-methylmethanamine;1-butoxybutane;ethane;methanol;molecular hydrogen has a molecular weight of 531.82 g/mol, XLogP of 8.06, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[3-(cyclopropylmethoxy)phenyl]-N-methylmethanamine;1-butoxybutane;ethane;methanol;molecular hydrogen is sourced from PubChem (CID 142399818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).