N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine

C21H28ClNO2 — CID 66530681

IUPACN-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine
SMILESCCCCCNCc1cc(OCC)c(OCc2ccccc2)cc1Cl
InChIInChI=1S/C21H28ClNO2/c1-3-5-9-12-23-15-18-13-20(24-4-2)21(14-19(18)22)25-16-17-10-7-6-8-11-17/h6-8,10-11,13-14,23H,3-5,9,12,15-16H2,1-2H3
InChIKeyGNMVXHNJZZIHAI-UHFFFAOYSA-N
MW361.91 g/mol
LogP5.60
Rot. Bonds11

About N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine

N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine (PubChem CID 66530681) has the molecular formula C21H28ClNO2 and a molecular weight of 361.91 g/mol. Its IUPAC name is N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine
PubChem CID66530681
Molecular FormulaC21H28ClNO2
Molecular Weight361.91 g/mol
Exact Mass361.18
IUPAC NameN-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine
SMILESCCCCCNCc1cc(OCC)c(OCc2ccccc2)cc1Cl
InChIInChI=1S/C21H28ClNO2/c1-3-5-9-12-23-15-18-13-20(24-4-2)21(14-19(18)22)25-16-17-10-7-6-8-11-17/h6-8,10-11,13-14,23H,3-5,9,12,15-16H2,1-2H3
InChIKeyGNMVXHNJZZIHAI-UHFFFAOYSA-N
XLogP5.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.91
LogP ≤ 55.60
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

N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 66529172
2-[2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66537637
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 66531861
3-butoxy-N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66530665
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine
CID 66529224
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66529148
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66531450
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66529991
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66531690
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66530663
N-[(2-phenylmethoxyphenyl)methyl]octan-1-amine
CID 4722697
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66530812

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine?
The IUPAC name of N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine (CID 66530681) is N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine?
The canonical SMILES for N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine is CCCCCNCc1cc(OCC)c(OCc2ccccc2)cc1Cl.
What is the InChIKey of N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine?
The InChIKey is GNMVXHNJZZIHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO2/c1-3-5-9-12-23-15-18-13-20(24-4-2)21(14-19(18)22)25-16-17-10-7-6-8-11-17/h6-8,10-11,13-14,23H,3-5,9,12,15-16H2,1-2H3.
What are the key properties of N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine?
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine has a molecular weight of 361.91 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine is sourced from PubChem (CID 66530681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).