N-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline

C17H27FN2 — CID 107399971

IUPACN-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline
SMILESCCN(CC1CCC1)c1ccc(CNC(C)C)cc1F
InChIInChI=1S/C17H27FN2/c1-4-20(12-14-6-5-7-14)17-9-8-15(10-16(17)18)11-19-13(2)3/h8-10,13-14,19H,4-7,11-12H2,1-3H3
InChIKeySEELSLDLOQBRFF-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.95
Rot. Bonds7

About N-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline

N-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline (PubChem CID 107399971) has the molecular formula C17H27FN2 and a molecular weight of 278.42 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline
PubChem CID107399971
Molecular FormulaC17H27FN2
Molecular Weight278.42 g/mol
Exact Mass278.22
IUPAC NameN-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline
SMILESCCN(CC1CCC1)c1ccc(CNC(C)C)cc1F
InChIInChI=1S/C17H27FN2/c1-4-20(12-14-6-5-7-14)17-9-8-15(10-16(17)18)11-19-13(2)3/h8-10,13-14,19H,4-7,11-12H2,1-3H3
InChIKeySEELSLDLOQBRFF-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-(cyclobutylmethyl)-N-ethyl-2,6-difluoro-4-[(propan-2-ylamino)methyl]aniline
CID 107399963
4-[(cyclopropylamino)methyl]-N-(cyclopropylmethyl)-N-ethyl-2-fluoroaniline
CID 63957048
N-cyclopentyl-2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 43281747
N-cyclopropyl-N-(cyclopropylmethyl)-2-fluoro-4-[(propan-2-ylamino)methyl]aniline
CID 64520411
4-(1-aminoethyl)-N-(cyclobutylmethyl)-N-ethyl-2-fluoroaniline
CID 107399231
N-(cyclopropylmethyl)-2-fluoro-4-[(2-methylpropylamino)methyl]-N-propylaniline
CID 63550802
N-(cyclobutylmethyl)-N-ethyl-4-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 107401875
4-[cyclobutylmethyl(ethyl)amino]-3-fluorobenzaldehyde
CID 107399466
N-(cyclobutylmethyl)-4-(ethylaminomethyl)-2-fluoro-N-methylaniline
CID 62860466
N-(cyclobutylmethyl)-2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]aniline
CID 63071120
1-cyclobutyl-N-[(3,4-difluorophenyl)methyl]propan-2-amine
CID 115712467
N-(cyclobutylmethyl)-N-ethyl-4-[(2-methoxyethylamino)methyl]-2-methylaniline
CID 107399906

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of N-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline (CID 107399971) is N-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for N-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for N-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline is CCN(CC1CCC1)c1ccc(CNC(C)C)cc1F.
What is the InChIKey of N-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline?
The InChIKey is SEELSLDLOQBRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2/c1-4-20(12-14-6-5-7-14)17-9-8-15(10-16(17)18)11-19-13(2)3/h8-10,13-14,19H,4-7,11-12H2,1-3H3.
What are the key properties of N-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline?
N-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline has a molecular weight of 278.42 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 107399971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).