N'-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,2-dimethylpropyl]hexane-1,6-diamine

C21H35FN2O — CID 142361235

IUPACN'-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,2-dimethylpropyl]hexane-1,6-diamine
SMILESCC(C)(C)C(NCCCCCCN)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H35FN2O/c1-21(2,3)20(24-13-7-5-4-6-12-23)17-10-11-18(22)19(14-17)25-15-16-8-9-16/h10-11,14,16,20,24H,4-9,12-13,15,23H2,1-3H3
InChIKeyJCJIMYNZHLIJKL-UHFFFAOYSA-N
MW350.52 g/mol
LogP4.81
Rot. Bonds11

About N'-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,2-dimethylpropyl]hexane-1,6-diamine

N'-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,2-dimethylpropyl]hexane-1,6-diamine (PubChem CID 142361235) has the molecular formula C21H35FN2O and a molecular weight of 350.52 g/mol. Its IUPAC name is N'-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,2-dimethylpropyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,2-dimethylpropyl]hexane-1,6-diamine
PubChem CID142361235
Molecular FormulaC21H35FN2O
Molecular Weight350.52 g/mol
Exact Mass350.27
IUPAC NameN'-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,2-dimethylpropyl]hexane-1,6-diamine
SMILESCC(C)(C)C(NCCCCCCN)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H35FN2O/c1-21(2,3)20(24-13-7-5-4-6-12-23)17-10-11-18(22)19(14-17)25-15-16-8-9-16/h10-11,14,16,20,24H,4-9,12-13,15,23H2,1-3H3
InChIKeyJCJIMYNZHLIJKL-UHFFFAOYSA-N
XLogP4.81
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.52
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]hydrazinyl]pentan-1-amine
CID 142361186
(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N,2-dimethylpropan-1-amine
CID 142399901
1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylethanamine
CID 142360265
4-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]hydrazinyl]butan-1-amine
CID 142360229
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 146352863
4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,5-dimethylhexane-2-sulfinamide
CID 167358601
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353456
(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethane-1,2-diol
CID 70910103
N-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(methylamino)butane-1-sulfonamide
CID 146228258
2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid
CID 135186512
5-amino-N-[1-[3-(2-cyclopropylethoxy)-4-fluorophenyl]ethyl]pentane-1-sulfonamide
CID 134541012
6-amino-N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]hexane-1-sulfonamide
CID 134542398

Frequently Asked Questions

What is the IUPAC name of N'-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,2-dimethylpropyl]hexane-1,6-diamine?
The IUPAC name of N'-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,2-dimethylpropyl]hexane-1,6-diamine (CID 142361235) is N'-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,2-dimethylpropyl]hexane-1,6-diamine.
What is the SMILES notation for N'-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,2-dimethylpropyl]hexane-1,6-diamine?
The canonical SMILES for N'-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,2-dimethylpropyl]hexane-1,6-diamine is CC(C)(C)C(NCCCCCCN)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N'-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,2-dimethylpropyl]hexane-1,6-diamine?
The InChIKey is JCJIMYNZHLIJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN2O/c1-21(2,3)20(24-13-7-5-4-6-12-23)17-10-11-18(22)19(14-17)25-15-16-8-9-16/h10-11,14,16,20,24H,4-9,12-13,15,23H2,1-3H3.
What are the key properties of N'-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,2-dimethylpropyl]hexane-1,6-diamine?
N'-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,2-dimethylpropyl]hexane-1,6-diamine has a molecular weight of 350.52 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,2-dimethylpropyl]hexane-1,6-diamine is sourced from PubChem (CID 142361235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).