N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine

C14H23FN2O — CID 113405486

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCOc1ccc(CNCCNCC(C)C)cc1F
InChIInChI=1S/C14H23FN2O/c1-11(2)9-16-6-7-17-10-12-4-5-14(18-3)13(15)8-12/h4-5,8,11,16-17H,6-7,9-10H2,1-3H3
InChIKeyMDUDGPNDUANRSU-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.17
Rot. Bonds8

About N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine

N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 113405486) has the molecular formula C14H23FN2O and a molecular weight of 254.35 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
PubChem CID113405486
Molecular FormulaC14H23FN2O
Molecular Weight254.35 g/mol
Exact Mass254.18
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCOc1ccc(CNCCNCC(C)C)cc1F
InChIInChI=1S/C14H23FN2O/c1-11(2)9-16-6-7-17-10-12-4-5-14(18-3)13(15)8-12/h4-5,8,11,16-17H,6-7,9-10H2,1-3H3
InChIKeyMDUDGPNDUANRSU-UHFFFAOYSA-N
XLogP2.17
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-fluoro-4-methoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 65305492
N-[2-[2-(3-fluoro-4-methoxyphenyl)ethoxy]ethyl]-2-methylpropan-1-amine
CID 65303172
4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81034908
N'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 55091045
4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine
CID 106121926
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-thiophen-3-ylethanamine
CID 60976262
1-[(3-fluoro-4-methoxyphenyl)methylamino]pentan-3-ol
CID 115703077
4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
CID 115220712
2-[(3-fluoro-4-methoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61246719
N-[[3-fluoro-4-(3-methoxypropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107688715
N-[[3-fluoro-4-(2-fluoroethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107689008
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632650

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine (CID 113405486) is N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine is COc1ccc(CNCCNCC(C)C)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is MDUDGPNDUANRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O/c1-11(2)9-16-6-7-17-10-12-4-5-14(18-3)13(15)8-12/h4-5,8,11,16-17H,6-7,9-10H2,1-3H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine?
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 254.35 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 113405486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).