2-N,2-diethyl-2-N-[(2-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine

C16H27FN2O — CID 102876166

IUPAC2-N,2-diethyl-2-N-[(2-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine
SMILESCCN(Cc1ccc(OC)cc1F)C(CC)(CC)CN
InChIInChI=1S/C16H27FN2O/c1-5-16(6-2,12-18)19(7-3)11-13-8-9-14(20-4)10-15(13)17/h8-10H,5-7,11-12,18H2,1-4H3
InChIKeyPGSMQUJMTLGVJS-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.17
Rot. Bonds8

About 2-N,2-diethyl-2-N-[(2-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine

2-N,2-diethyl-2-N-[(2-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine (PubChem CID 102876166) has the molecular formula C16H27FN2O and a molecular weight of 282.40 g/mol. Its IUPAC name is 2-N,2-diethyl-2-N-[(2-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine.

Molecular Properties

Compound Name2-N,2-diethyl-2-N-[(2-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine
PubChem CID102876166
Molecular FormulaC16H27FN2O
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC Name2-N,2-diethyl-2-N-[(2-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine
SMILESCCN(Cc1ccc(OC)cc1F)C(CC)(CC)CN
InChIInChI=1S/C16H27FN2O/c1-5-16(6-2,12-18)19(7-3)11-13-8-9-14(20-4)10-15(13)17/h8-10H,5-7,11-12,18H2,1-4H3
InChIKeyPGSMQUJMTLGVJS-UHFFFAOYSA-N
XLogP3.17
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-ethyl-N'-[(2-fluoro-4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 102876148
2-(aminomethyl)-N-ethyl-N-[(2-fluoro-4-methoxyphenyl)methyl]cyclopentan-1-amine
CID 102877791
3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide
CID 102876762
2-chloro-N-ethyl-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102878820
5-(2-fluoro-4-methoxyphenyl)pentan-1-amine
CID 65305702
N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 102878826
(2-fluoro-4-methoxyphenyl)methyl-methylazanide
CID 89077895
2-N-ethyl-2-N-[(4-methoxyphenyl)methyl]-2-methylbutane-1,2-diamine
CID 55139466
CID 59418410
CID 59418410
2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine
CID 62007608
2-N,2-diethyl-2-N-[(6-methoxy-2-pyridinyl)methyl]butane-1,2-diamine
CID 63993136
2-[butyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]ethanol
CID 102878570

Frequently Asked Questions

What is the IUPAC name of 2-N,2-diethyl-2-N-[(2-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine?
The IUPAC name of 2-N,2-diethyl-2-N-[(2-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine (CID 102876166) is 2-N,2-diethyl-2-N-[(2-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine.
What is the SMILES notation for 2-N,2-diethyl-2-N-[(2-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine?
The canonical SMILES for 2-N,2-diethyl-2-N-[(2-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine is CCN(Cc1ccc(OC)cc1F)C(CC)(CC)CN.
What is the InChIKey of 2-N,2-diethyl-2-N-[(2-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine?
The InChIKey is PGSMQUJMTLGVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O/c1-5-16(6-2,12-18)19(7-3)11-13-8-9-14(20-4)10-15(13)17/h8-10H,5-7,11-12,18H2,1-4H3.
What are the key properties of 2-N,2-diethyl-2-N-[(2-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine?
2-N,2-diethyl-2-N-[(2-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine has a molecular weight of 282.40 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-diethyl-2-N-[(2-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine is sourced from PubChem (CID 102876166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).