2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine

C17H29FN2O — CID 62007608

IUPAC2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine
SMILESCCCN(Cc1ccc(OC)c(F)c1)C(CC)(CC)CN
InChIInChI=1S/C17H29FN2O/c1-5-10-20(17(6-2,7-3)13-19)12-14-8-9-16(21-4)15(18)11-14/h8-9,11H,5-7,10,12-13,19H2,1-4H3
InChIKeyXTNFWPPRWUBQEQ-UHFFFAOYSA-N
MW296.43 g/mol
LogP3.56
Rot. Bonds9

About 2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine

2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine (PubChem CID 62007608) has the molecular formula C17H29FN2O and a molecular weight of 296.43 g/mol. Its IUPAC name is 2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine
PubChem CID62007608
Molecular FormulaC17H29FN2O
Molecular Weight296.43 g/mol
Exact Mass296.23
IUPAC Name2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine
SMILESCCCN(Cc1ccc(OC)c(F)c1)C(CC)(CC)CN
InChIInChI=1S/C17H29FN2O/c1-5-10-20(17(6-2,7-3)13-19)12-14-8-9-16(21-4)15(18)11-14/h8-9,11H,5-7,10,12-13,19H2,1-4H3
InChIKeyXTNFWPPRWUBQEQ-UHFFFAOYSA-N
XLogP3.56
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-N,2-diethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]butane-1,2-diamine
CID 62008398
4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 63234119
N'-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 43154838
2-N-[(3,5-dimethylphenyl)methyl]-2-ethyl-2-N-propylbutane-1,2-diamine
CID 63481010
2-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]hexan-1-amine
CID 62725099
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methoxy-N-methylethanamine
CID 47014867
N-(2-bromoethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-amine
CID 80672187
4-(aminomethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylaniline
CID 43275566
2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 112566865
4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43458882
2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 106506240
2-amino-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 60712583

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine?
The IUPAC name of 2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine (CID 62007608) is 2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine.
What is the SMILES notation for 2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine?
The canonical SMILES for 2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine is CCCN(Cc1ccc(OC)c(F)c1)C(CC)(CC)CN.
What is the InChIKey of 2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine?
The InChIKey is XTNFWPPRWUBQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN2O/c1-5-10-20(17(6-2,7-3)13-19)12-14-8-9-16(21-4)15(18)11-14/h8-9,11H,5-7,10,12-13,19H2,1-4H3.
What are the key properties of 2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine?
2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine has a molecular weight of 296.43 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine is sourced from PubChem (CID 62007608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).