N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine

C14H22F2N2O — CID 60889875

IUPACN'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine
SMILESCC(CCc1ccc(OC(F)F)cc1)NCCCN
InChIInChI=1S/C14H22F2N2O/c1-11(18-10-2-9-17)3-4-12-5-7-13(8-6-12)19-14(15)16/h5-8,11,14,18H,2-4,9-10,17H2,1H3
InChIKeyYLVBVPHSPJFAOM-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.55
Rot. Bonds9

About N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine

N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine (PubChem CID 60889875) has the molecular formula C14H22F2N2O and a molecular weight of 272.34 g/mol. Its IUPAC name is N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine
PubChem CID60889875
Molecular FormulaC14H22F2N2O
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC NameN'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine
SMILESCC(CCc1ccc(OC(F)F)cc1)NCCCN
InChIInChI=1S/C14H22F2N2O/c1-11(18-10-2-9-17)3-4-12-5-7-13(8-6-12)19-14(15)16/h5-8,11,14,18H,2-4,9-10,17H2,1H3
InChIKeyYLVBVPHSPJFAOM-UHFFFAOYSA-N
XLogP2.55
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.55
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

4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid
CID 60782859
4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine
CID 43185229
N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine
CID 115896886
3-[4-(difluoromethoxy)phenyl]propan-1-amine
CID 53275741
5-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpentanamide
CID 104684782
4-[3-[[4-(difluoromethoxy)phenyl]methylamino]butyl]phenol
CID 119122210
2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid
CID 43247467
4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine
CID 103902504
N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-N'-methylpropane-1,3-diamine
CID 115318689
N'-[1-[4-(difluoromethoxy)phenyl]ethyl]butane-1,4-diamine
CID 60895427
(2R)-2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]propan-1-ol
CID 114987010
4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine
CID 82711474

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine (CID 60889875) is N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine is CC(CCc1ccc(OC(F)F)cc1)NCCCN.
What is the InChIKey of N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine?
The InChIKey is YLVBVPHSPJFAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2O/c1-11(18-10-2-9-17)3-4-12-5-7-13(8-6-12)19-14(15)16/h5-8,11,14,18H,2-4,9-10,17H2,1H3.
What are the key properties of N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine?
N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine has a molecular weight of 272.34 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine is sourced from PubChem (CID 60889875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).