1-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)-3-N-phenylcyclohexane-1,3-diamine

C18H27FN2O — CID 57080099

IUPAC1-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)-3-N-phenylcyclohexane-1,3-diamine
SMILESCC1CCC(N(F)CC2CCCO2)CC1Nc1ccccc1
InChIInChI=1S/C18H27FN2O/c1-14-9-10-16(21(19)13-17-8-5-11-22-17)12-18(14)20-15-6-3-2-4-7-15/h2-4,6-7,14,16-18,20H,5,8-13H2,1H3
InChIKeyTUJHBTRHNLOHSF-UHFFFAOYSA-N
MW306.42 g/mol
LogP4.02
Rot. Bonds5

About 1-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)-3-N-phenylcyclohexane-1,3-diamine

1-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)-3-N-phenylcyclohexane-1,3-diamine (PubChem CID 57080099) has the molecular formula C18H27FN2O and a molecular weight of 306.42 g/mol. Its IUPAC name is 1-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)-3-N-phenylcyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)-3-N-phenylcyclohexane-1,3-diamine
PubChem CID57080099
Molecular FormulaC18H27FN2O
Molecular Weight306.42 g/mol
Exact Mass306.21
IUPAC Name1-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)-3-N-phenylcyclohexane-1,3-diamine
SMILESCC1CCC(N(F)CC2CCCO2)CC1Nc1ccccc1
InChIInChI=1S/C18H27FN2O/c1-14-9-10-16(21(19)13-17-8-5-11-22-17)12-18(14)20-15-6-3-2-4-7-15/h2-4,6-7,14,16-18,20H,5,8-13H2,1H3
InChIKeyTUJHBTRHNLOHSF-UHFFFAOYSA-N
XLogP4.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl-(4-{[(tetrahydro-furan-2-ylmethyl)-amino]-methyl}-phenyl)-amine hydrochloride
CID 2960152
N-(3-fluoro-2-methylphenyl)-2-methyloxolan-3-amine
CID 75525398
N,N-dimethyl-4-{[(tetrahydrofuran-2-ylmethyl)amino]methyl}aniline
CID 2960153
N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N'-phenylpropane-1,3-diamine
CID 132350536
1-N-ethyl-3-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 57108655
N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluoroaniline
CID 59230192
N-[(4-aminocyclohexyl)methyl]-4-[(2R,6S)-3-fluoro-2,6-dimethylmorpholin-4-yl]aniline
CID 59231302
N-[(4-aminocyclohexyl)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroaniline
CID 59231656
N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)-2-fluoroaniline
CID 70910949
N-[(4-aminocyclohexyl)methyl]-4-(3-fluoro-2,6-dimethylmorpholin-4-yl)aniline
CID 70911095
N-[(4-aminocyclohexyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)-3-fluoroaniline
CID 72239268
2-[[ethyl(fluoro)amino]methyl]-3-methyl-N-phenyloxolan-2-amine
CID 88657896

Frequently Asked Questions

What is the IUPAC name of 1-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)-3-N-phenylcyclohexane-1,3-diamine?
The IUPAC name of 1-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)-3-N-phenylcyclohexane-1,3-diamine (CID 57080099) is 1-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)-3-N-phenylcyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)-3-N-phenylcyclohexane-1,3-diamine?
The canonical SMILES for 1-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)-3-N-phenylcyclohexane-1,3-diamine is CC1CCC(N(F)CC2CCCO2)CC1Nc1ccccc1.
What is the InChIKey of 1-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)-3-N-phenylcyclohexane-1,3-diamine?
The InChIKey is TUJHBTRHNLOHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O/c1-14-9-10-16(21(19)13-17-8-5-11-22-17)12-18(14)20-15-6-3-2-4-7-15/h2-4,6-7,14,16-18,20H,5,8-13H2,1H3.
What are the key properties of 1-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)-3-N-phenylcyclohexane-1,3-diamine?
1-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)-3-N-phenylcyclohexane-1,3-diamine has a molecular weight of 306.42 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)-3-N-phenylcyclohexane-1,3-diamine is sourced from PubChem (CID 57080099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).