N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]heptan-2-amine

C15H22ClF2NO — CID 43778017

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C15H22ClF2NO/c1-3-4-5-6-11(2)19-10-12-9-13(16)7-8-14(12)20-15(17)18/h7-9,11,15,19H,3-6,10H2,1-2H3
InChIKeyLKVYKKUBRHPOSR-UHFFFAOYSA-N
MW305.80 g/mol
LogP5.00
Rot. Bonds9

About N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]heptan-2-amine

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]heptan-2-amine (PubChem CID 43778017) has the molecular formula C15H22ClF2NO and a molecular weight of 305.80 g/mol. Its IUPAC name is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]heptan-2-amine
PubChem CID43778017
Molecular FormulaC15H22ClF2NO
Molecular Weight305.80 g/mol
Exact Mass305.14
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C15H22ClF2NO/c1-3-4-5-6-11(2)19-10-12-9-13(16)7-8-14(12)20-15(17)18/h7-9,11,15,19H,3-6,10H2,1-2H3
InChIKeyLKVYKKUBRHPOSR-UHFFFAOYSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methylhexan-1-amine
CID 115325198
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
(2R)-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 51990119
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 43234453
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine
CID 62693915
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-N-methylpropanamide
CID 61464183
(1R)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-pyridin-2-ylethanamine
CID 81392405
(2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine
CID 93035260
N-[(2-butoxy-5-chlorophenyl)methyl]propan-2-amine
CID 43278029
N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine
CID 43398788
N-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine
CID 43398782
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719785

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]heptan-2-amine?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]heptan-2-amine (CID 43778017) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]heptan-2-amine.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]heptan-2-amine?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]heptan-2-amine is CCCCCC(C)NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]heptan-2-amine?
The InChIKey is LKVYKKUBRHPOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClF2NO/c1-3-4-5-6-11(2)19-10-12-9-13(16)7-8-14(12)20-15(17)18/h7-9,11,15,19H,3-6,10H2,1-2H3.
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]heptan-2-amine?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]heptan-2-amine has a molecular weight of 305.80 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]heptan-2-amine is sourced from PubChem (CID 43778017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).