N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine

C17H28ClNO2 — CID 43276563

IUPACN-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
SMILESCCCCCCOc1c(Cl)cc(CNCCC)cc1OC
InChIInChI=1S/C17H28ClNO2/c1-4-6-7-8-10-21-17-15(18)11-14(12-16(17)20-3)13-19-9-5-2/h11-12,19H,4-10,13H2,1-3H3
InChIKeyVLNMGMXJNWWBPF-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.81
Rot. Bonds11

About N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine

N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine (PubChem CID 43276563) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
PubChem CID43276563
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC NameN-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
SMILESCCCCCCOc1c(Cl)cc(CNCCC)cc1OC
InChIInChI=1S/C17H28ClNO2/c1-4-6-7-8-10-21-17-15(18)11-14(12-16(17)20-3)13-19-9-5-2/h11-12,19H,4-10,13H2,1-3H3
InChIKeyVLNMGMXJNWWBPF-UHFFFAOYSA-N
XLogP4.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.81
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-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine
CID 81106399
3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10173327
1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine
CID 43276494
5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene
CID 43324495
5-(bromomethyl)-1-chloro-3-methoxy-2-octoxybenzene
CID 43324494
3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 17207747
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 29241800
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 4716931
N-[[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062852
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29226358
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 2958646
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]pentan-1-amine
CID 29226512

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine (CID 43276563) is N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine is CCCCCCOc1c(Cl)cc(CNCCC)cc1OC.
What is the InChIKey of N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is VLNMGMXJNWWBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-4-6-7-8-10-21-17-15(18)11-14(12-16(17)20-3)13-19-9-5-2/h11-12,19H,4-10,13H2,1-3H3.
What are the key properties of N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine?
N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 313.87 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 43276563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).