N-[[3,5-dichloro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]cyclopropanamine

C16H23Cl2NO2 — CID 103032725

IUPACN-[[3,5-dichloro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]cyclopropanamine
SMILESCOC(C)(C)CCOc1c(Cl)cc(Cl)cc1CNC1CC1
InChIInChI=1S/C16H23Cl2NO2/c1-16(2,20-3)6-7-21-15-11(10-19-13-4-5-13)8-12(17)9-14(15)18/h8-9,13,19H,4-7,10H2,1-3H3
InChIKeyNPAACVDEOSLKTA-UHFFFAOYSA-N
MW332.27 g/mol
LogP4.44
Rot. Bonds8

About N-[[3,5-dichloro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]cyclopropanamine

N-[[3,5-dichloro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]cyclopropanamine (PubChem CID 103032725) has the molecular formula C16H23Cl2NO2 and a molecular weight of 332.27 g/mol. Its IUPAC name is N-[[3,5-dichloro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3,5-dichloro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]cyclopropanamine
PubChem CID103032725
Molecular FormulaC16H23Cl2NO2
Molecular Weight332.27 g/mol
Exact Mass331.11
IUPAC NameN-[[3,5-dichloro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]cyclopropanamine
SMILESCOC(C)(C)CCOc1c(Cl)cc(Cl)cc1CNC1CC1
InChIInChI=1S/C16H23Cl2NO2/c1-16(2,20-3)6-7-21-15-11(10-19-13-4-5-13)8-12(17)9-14(15)18/h8-9,13,19H,4-7,10H2,1-3H3
InChIKeyNPAACVDEOSLKTA-UHFFFAOYSA-N
XLogP4.44
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-dichloro-2-pentoxyphenyl)methyl]cyclopropanamine
CID 43515859
methyl 3-[2,4-dichloro-6-[(cyclopropylamino)methyl]phenoxy]propanoate
CID 63947658
N-[(3,5-dichloro-2-methoxyphenyl)methyl]cyclobutanamine
CID 82500447
5-[2,4-dichloro-6-[(cyclopropylamino)methyl]phenoxy]pentan-1-ol
CID 62227671
N-[[3,5-dichloro-2-(2-chloroprop-2-enoxy)phenyl]methyl]cyclopropanamine
CID 60889636
N-[[5-chloro-3-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]ethanamine
CID 103032941
1-[2,4-dichloro-6-[(cyclopropylamino)methyl]phenoxy]-3-ethoxypropan-2-ol
CID 63933960
N-[[3,5-dichloro-2-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43515875
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]cycloheptanamine
CID 35697968
N-[[3,5-dichloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]ethanamine
CID 64552689
4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol
CID 104664940
N-[[5-chloro-3-methoxy-2-(2-methylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 104664947

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dichloro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3,5-dichloro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]cyclopropanamine (CID 103032725) is N-[[3,5-dichloro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3,5-dichloro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3,5-dichloro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]cyclopropanamine is COC(C)(C)CCOc1c(Cl)cc(Cl)cc1CNC1CC1.
What is the InChIKey of N-[[3,5-dichloro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]cyclopropanamine?
The InChIKey is NPAACVDEOSLKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NO2/c1-16(2,20-3)6-7-21-15-11(10-19-13-4-5-13)8-12(17)9-14(15)18/h8-9,13,19H,4-7,10H2,1-3H3.
What are the key properties of N-[[3,5-dichloro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]cyclopropanamine?
N-[[3,5-dichloro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]cyclopropanamine has a molecular weight of 332.27 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dichloro-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 103032725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).