N-[3-(2,6-difluoro-3-methylphenyl)butyl]cyclopropanamine

C14H19F2N — CID 82827539

IUPACN-[3-(2,6-difluoro-3-methylphenyl)butyl]cyclopropanamine
SMILESCc1ccc(F)c(C(C)CCNC2CC2)c1F
InChIInChI=1S/C14H19F2N/c1-9(7-8-17-11-4-5-11)13-12(15)6-3-10(2)14(13)16/h3,6,9,11,17H,4-5,7-8H2,1-2H3
InChIKeyKCMMRUKNOBIRBK-UHFFFAOYSA-N
MW239.31 g/mol
LogP3.52
Rot. Bonds5

About N-[3-(2,6-difluoro-3-methylphenyl)butyl]cyclopropanamine

N-[3-(2,6-difluoro-3-methylphenyl)butyl]cyclopropanamine (PubChem CID 82827539) has the molecular formula C14H19F2N and a molecular weight of 239.31 g/mol. Its IUPAC name is N-[3-(2,6-difluoro-3-methylphenyl)butyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-(2,6-difluoro-3-methylphenyl)butyl]cyclopropanamine
PubChem CID82827539
Molecular FormulaC14H19F2N
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC NameN-[3-(2,6-difluoro-3-methylphenyl)butyl]cyclopropanamine
SMILESCc1ccc(F)c(C(C)CCNC2CC2)c1F
InChIInChI=1S/C14H19F2N/c1-9(7-8-17-11-4-5-11)13-12(15)6-3-10(2)14(13)16/h3,6,9,11,17H,4-5,7-8H2,1-2H3
InChIKeyKCMMRUKNOBIRBK-UHFFFAOYSA-N
XLogP3.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[3-(2,6-difluorophenyl)butyl]cyclopropanamine
CID 81018611
N-[3-(2,3,4-trifluorophenyl)butyl]cyclopropanamine
CID 81018961
N-[3-(2,6-difluoro-3-methylphenyl)-2-methylbutyl]cyclopropanamine
CID 82827852
N-[3-(2-methylthiophen-3-yl)butyl]cyclopropanamine
CID 102838929
(R)-cyclopropyl-(2,6-difluoro-3-methylphenyl)methanamine
CID 55253707
(S)-cyclopropyl-(2,6-difluoro-3-methylphenyl)methanamine
CID 130707474
3-(cyclopropylamino)-N-(2,6-difluoro-3-methylphenyl)propanamide
CID 82818657
N-[3-[4-(trifluoromethyl)phenyl]butyl]cyclopropanamine
CID 81019662
N-[3-(2,5-difluoro-4-methoxyphenyl)butyl]cyclopropanamine
CID 112514733
3-N-[1-(4-chlorophenyl)ethyl]-1-N-cyclopropyl-3-N-methylbutane-1,3-diamine
CID 62985090
N-(3-thiophen-3-ylbutyl)cyclopropanamine
CID 81020128
N-[(Z)-4-(2,6-difluoro-3-methylphenyl)pent-3-enyl]cyclopropanamine
CID 82827774

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-difluoro-3-methylphenyl)butyl]cyclopropanamine?
The IUPAC name of N-[3-(2,6-difluoro-3-methylphenyl)butyl]cyclopropanamine (CID 82827539) is N-[3-(2,6-difluoro-3-methylphenyl)butyl]cyclopropanamine.
What is the SMILES notation for N-[3-(2,6-difluoro-3-methylphenyl)butyl]cyclopropanamine?
The canonical SMILES for N-[3-(2,6-difluoro-3-methylphenyl)butyl]cyclopropanamine is Cc1ccc(F)c(C(C)CCNC2CC2)c1F.
What is the InChIKey of N-[3-(2,6-difluoro-3-methylphenyl)butyl]cyclopropanamine?
The InChIKey is KCMMRUKNOBIRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N/c1-9(7-8-17-11-4-5-11)13-12(15)6-3-10(2)14(13)16/h3,6,9,11,17H,4-5,7-8H2,1-2H3.
What are the key properties of N-[3-(2,6-difluoro-3-methylphenyl)butyl]cyclopropanamine?
N-[3-(2,6-difluoro-3-methylphenyl)butyl]cyclopropanamine has a molecular weight of 239.31 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-difluoro-3-methylphenyl)butyl]cyclopropanamine is sourced from PubChem (CID 82827539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).