4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline

C14H21FN2 — CID 114547589

IUPAC4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline
SMILESCC1(C)CCC(NCc2ccc(N)c(F)c2)C1
InChIInChI=1S/C14H21FN2/c1-14(2)6-5-11(8-14)17-9-10-3-4-13(16)12(15)7-10/h3-4,7,11,17H,5-6,8-9,16H2,1-2H3
InChIKeyVWLVIPPXSJIHHD-UHFFFAOYSA-N
MW236.33 g/mol
LogP3.08
Rot. Bonds3

About 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline

4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline (PubChem CID 114547589) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline
PubChem CID114547589
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC Name4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline
SMILESCC1(C)CCC(NCc2ccc(N)c(F)c2)C1
InChIInChI=1S/C14H21FN2/c1-14(2)6-5-11(8-14)17-9-10-3-4-13(16)12(15)7-10/h3-4,7,11,17H,5-6,8-9,16H2,1-2H3
InChIKeyVWLVIPPXSJIHHD-UHFFFAOYSA-N
XLogP3.08
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 114544151
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3,3-dimethylcyclopentan-1-amine
CID 114547417
2-fluoro-4-[[(3,3,5,5-tetramethylcyclohexyl)amino]methyl]phenol
CID 107685969
4-[[(3-ethoxycyclobutyl)amino]methyl]-2-fluoroaniline
CID 114119839
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3-dimethylcyclopentan-1-amine
CID 115881518
N-[(5-ethylfuran-2-yl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 115881484
N-[[4-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylcyclopentan-1-amine
CID 80679484
N-[(3,4-difluorophenyl)methyl]-5,5-dimethylthian-3-amine
CID 79958969
N-[(4-fluorophenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 112681857
N-[(4-methoxy-3-nitrophenyl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 115881430
3,3-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]cyclopentan-1-amine
CID 114544213
3-[2-[(3,3-dimethylcyclopentyl)amino]ethyl]aniline
CID 114547540

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline?
The IUPAC name of 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline (CID 114547589) is 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline.
What is the SMILES notation for 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline?
The canonical SMILES for 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline is CC1(C)CCC(NCc2ccc(N)c(F)c2)C1.
What is the InChIKey of 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline?
The InChIKey is VWLVIPPXSJIHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2/c1-14(2)6-5-11(8-14)17-9-10-3-4-13(16)12(15)7-10/h3-4,7,11,17H,5-6,8-9,16H2,1-2H3.
What are the key properties of 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline?
4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline has a molecular weight of 236.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-2-fluoroaniline is sourced from PubChem (CID 114547589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).