4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine

C16H18F2N2 — CID 105404060

IUPAC4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
SMILESCCCN(Cc1cc(F)cc(F)c1)c1ccc(N)cc1
InChIInChI=1S/C16H18F2N2/c1-2-7-20(16-5-3-15(19)4-6-16)11-12-8-13(17)10-14(18)9-12/h3-6,8-10H,2,7,11,19H2,1H3
InChIKeyCXMAHAKQYZLIHQ-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.96
Rot. Bonds5

About 4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine

4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine (PubChem CID 105404060) has the molecular formula C16H18F2N2 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
PubChem CID105404060
Molecular FormulaC16H18F2N2
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
SMILESCCCN(Cc1cc(F)cc(F)c1)c1ccc(N)cc1
InChIInChI=1S/C16H18F2N2/c1-2-7-20(16-5-3-15(19)4-6-16)11-12-8-13(17)10-14(18)9-12/h3-6,8-10H,2,7,11,19H2,1H3
InChIKeyCXMAHAKQYZLIHQ-UHFFFAOYSA-N
XLogP3.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 107882086
4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 105372026
4-N,4-N-dipropylbenzene-1,4-diamine
CID 10219779
4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 63234119
4-N-[(4-iodophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 65477008
4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 114850000
3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 55175554
aniline;4-N,4-N-dipropylbenzene-1,4-diamine
CID 174806635
4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780
4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine
CID 43587676
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 63230562

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine?
The IUPAC name of 4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine (CID 105404060) is 4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine is CCCN(Cc1cc(F)cc(F)c1)c1ccc(N)cc1.
What is the InChIKey of 4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine?
The InChIKey is CXMAHAKQYZLIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2/c1-2-7-20(16-5-3-15(19)4-6-16)11-12-8-13(17)10-14(18)9-12/h3-6,8-10H,2,7,11,19H2,1H3.
What are the key properties of 4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine?
4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine has a molecular weight of 276.33 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine is sourced from PubChem (CID 105404060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).