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

C14H21ClFNO2 — CID 81106399

IUPACN-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)c(OCCCF)c(OC)c1
InChIInChI=1S/C14H21ClFNO2/c1-3-6-17-10-11-8-12(15)14(13(9-11)18-2)19-7-4-5-16/h8-9,17H,3-7,10H2,1-2H3
InChIKeyOGYBHQGVXCHSMG-UHFFFAOYSA-N
MW289.78 g/mol
LogP3.59
Rot. Bonds9

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

N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine (PubChem CID 81106399) has the molecular formula C14H21ClFNO2 and a molecular weight of 289.78 g/mol. Its IUPAC name is N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine
PubChem CID81106399
Molecular FormulaC14H21ClFNO2
Molecular Weight289.78 g/mol
Exact Mass289.12
IUPAC NameN-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)c(OCCCF)c(OC)c1
InChIInChI=1S/C14H21ClFNO2/c1-3-6-17-10-11-8-12(15)14(13(9-11)18-2)19-7-4-5-16/h8-9,17H,3-7,10H2,1-2H3
InChIKeyOGYBHQGVXCHSMG-UHFFFAOYSA-N
XLogP3.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 53.59
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-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 29241800
3-[(3-chloro-5-methoxy-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10173327
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
3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 17207747
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43213831
1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine
CID 43276494
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine
CID 29226114
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055581
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215592
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 2958646

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine (CID 81106399) is N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)c(OCCCF)c(OC)c1.
What is the InChIKey of N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine?
The InChIKey is OGYBHQGVXCHSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO2/c1-3-6-17-10-11-8-12(15)14(13(9-11)18-2)19-7-4-5-16/h8-9,17H,3-7,10H2,1-2H3.
What are the key properties of N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine?
N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine has a molecular weight of 289.78 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 81106399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).