N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine

C16H26ClNO2 — CID 66530852

IUPACN-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine
SMILESCCCCCNCc1cc(OC)c(OC(C)C)cc1Cl
InChIInChI=1S/C16H26ClNO2/c1-5-6-7-8-18-11-13-9-15(19-4)16(10-14(13)17)20-12(2)3/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeySMOSCOOWSUHIGG-UHFFFAOYSA-N
MW299.84 g/mol
LogP4.42
Rot. Bonds9

About N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine

N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine (PubChem CID 66530852) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine
PubChem CID66530852
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC NameN-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine
SMILESCCCCCNCc1cc(OC)c(OC(C)C)cc1Cl
InChIInChI=1S/C16H26ClNO2/c1-5-6-7-8-18-11-13-9-15(19-4)16(10-14(13)17)20-12(2)3/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeySMOSCOOWSUHIGG-UHFFFAOYSA-N
XLogP4.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol
CID 66525624
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine
CID 66535665
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66530984
5-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]pentan-1-ol
CID 66532393
N'-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 66538110
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine
CID 66529224
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 66530881
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 66529172
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66529148
2-[3-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol
CID 66537972
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66529991
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66530056

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine?
The IUPAC name of N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine (CID 66530852) is N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine?
The canonical SMILES for N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine is CCCCCNCc1cc(OC)c(OC(C)C)cc1Cl.
What is the InChIKey of N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine?
The InChIKey is SMOSCOOWSUHIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-5-6-7-8-18-11-13-9-15(19-4)16(10-14(13)17)20-12(2)3/h9-10,12,18H,5-8,11H2,1-4H3.
What are the key properties of N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine?
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine has a molecular weight of 299.84 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine is sourced from PubChem (CID 66530852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).