1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine

C16H26ClFN2 — CID 114453335

IUPAC1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine
SMILESCCCCCN(C(C)C)C(CN)c1cc(F)cc(Cl)c1
InChIInChI=1S/C16H26ClFN2/c1-4-5-6-7-20(12(2)3)16(11-19)13-8-14(17)10-15(18)9-13/h8-10,12,16H,4-7,11,19H2,1-3H3
InChIKeyBOWJFSSCAIYFMV-UHFFFAOYSA-N
MW300.85 g/mol
LogP4.38
Rot. Bonds8

About 1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine

1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine (PubChem CID 114453335) has the molecular formula C16H26ClFN2 and a molecular weight of 300.85 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine
PubChem CID114453335
Molecular FormulaC16H26ClFN2
Molecular Weight300.85 g/mol
Exact Mass300.18
IUPAC Name1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine
SMILESCCCCCN(C(C)C)C(CN)c1cc(F)cc(Cl)c1
InChIInChI=1S/C16H26ClFN2/c1-4-5-6-7-20(12(2)3)16(11-19)13-8-14(17)10-15(18)9-13/h8-10,12,16H,4-7,11,19H2,1-3H3
InChIKeyBOWJFSSCAIYFMV-UHFFFAOYSA-N
XLogP4.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 54.38
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

1-(3-chloro-5-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 114453248
1-(3,5-dimethylphenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine
CID 63473286
1-(3,5-dichlorophenyl)-N-methyl-N-pentylethane-1,2-diamine
CID 54919770
N-butyl-1-(3-chloro-5-fluorophenyl)-N-cyclopropylethane-1,2-diamine
CID 114453317
1-(5-chlorothiophen-2-yl)-N-pentyl-N-propan-2-ylethane-1,2-diamine
CID 55002445
1-(3-chloro-5-fluorophenyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 114453537
1-(3-chloro-5-fluorophenyl)-N-cyclopropyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 114453344
1-(3-chloro-5-fluorophenyl)-N-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 114453362
N-butan-2-yl-N-butyl-1-(3-chlorophenyl)ethane-1,2-diamine
CID 60710064
1-(4-methoxy-3-methylphenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine
CID 62133905
1-(3-chloro-5-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 114453406
N-(cyclopropylmethyl)-1-(3,5-difluorophenyl)-N-propan-2-ylethane-1,2-diamine
CID 106528593

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine (CID 114453335) is 1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine is CCCCCN(C(C)C)C(CN)c1cc(F)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine?
The InChIKey is BOWJFSSCAIYFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClFN2/c1-4-5-6-7-20(12(2)3)16(11-19)13-8-14(17)10-15(18)9-13/h8-10,12,16H,4-7,11,19H2,1-3H3.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine?
1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine has a molecular weight of 300.85 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-N-pentyl-N-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 114453335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).