N-[[5-chloro-3-methoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine

C17H26ClNO2 — CID 104665122

IUPACN-[[5-chloro-3-methoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESC=C(CC)COc1c(CNCC(C)C)cc(Cl)cc1OC
InChIInChI=1S/C17H26ClNO2/c1-6-13(4)11-21-17-14(10-19-9-12(2)3)7-15(18)8-16(17)20-5/h7-8,12,19H,4,6,9-11H2,1-3,5H3
InChIKeyNUFPMGIENGRBCM-UHFFFAOYSA-N
MW311.85 g/mol
LogP4.44
Rot. Bonds9

About N-[[5-chloro-3-methoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine

N-[[5-chloro-3-methoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 104665122) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is N-[[5-chloro-3-methoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-3-methoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID104665122
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC NameN-[[5-chloro-3-methoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESC=C(CC)COc1c(CNCC(C)C)cc(Cl)cc1OC
InChIInChI=1S/C17H26ClNO2/c1-6-13(4)11-21-17-14(10-19-9-12(2)3)7-15(18)8-16(17)20-5/h7-8,12,19H,4,6,9-11H2,1-3,5H3
InChIKeyNUFPMGIENGRBCM-UHFFFAOYSA-N
XLogP4.44
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-2-methoxy-6-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 104665105
N-[[5-chloro-3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 104664908
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine
CID 114471773
N-[[3-ethoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 66046626
2-methyl-N-[[3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine
CID 112610261
4-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]butan-2-ol
CID 104664581
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471775
N-[(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine chloride
CID 53347083
N-[[5-chloro-2-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63057553
1-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]-2-methylpropan-2-ol
CID 104664704
6-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]hexan-1-ol
CID 107702870
2-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]-N,N-dimethylethanamine
CID 104664745

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-3-methoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-chloro-3-methoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine (CID 104665122) is N-[[5-chloro-3-methoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-chloro-3-methoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-chloro-3-methoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine is C=C(CC)COc1c(CNCC(C)C)cc(Cl)cc1OC.
What is the InChIKey of N-[[5-chloro-3-methoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is NUFPMGIENGRBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-6-13(4)11-21-17-14(10-19-9-12(2)3)7-15(18)8-16(17)20-5/h7-8,12,19H,4,6,9-11H2,1-3,5H3.
What are the key properties of N-[[5-chloro-3-methoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[5-chloro-3-methoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 311.85 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-3-methoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 104665122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).